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SIAL-ZINC04556992

 MMsINC code: MMs03922863
Type: Neutral
Formula: C28H35N5O5
SMILES:   Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(
=O)N
InChI:   InChI=1/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.618 g/mol  logS: -4.26774  SlogP: 0.45674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120348  Sterimol/B1: 2.27455  Sterimol/B2: 3.22146  Sterimol/B3: 7.33256
  Sterimol/B4: 9.01165  Sterimol/L: 20.5215 
 
 Surface and Volume Properties
  Accessible surface: 805.4  Positive charged surface: 535.249  Negative charged surface: 270.151  Volume: 494.875
  Hydrophobic surface: 566.914  Hydrophilic surface: 238.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03922864
SIAL-ZINC04556992