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ASINEX-ZINC00921352

 MMsINC code: MMs00221284
Type: Neutral
Formula: C27H29N5O4
SMILES:   Oc1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(NC(=O)C)cc1)C(=O)NC1CCCCC
1
InChI:   InChI=1/C27H29N5O4/c1-18(33)30-21-9-11-22(12-10-21)32(27(36)24-17-28-15-16-29-24)25(19-7-13-23(34)14-8-19)26(35)31-20-5-3-2-4-6-20/h7-17,20,25,34H,2-6H2,1H3,(H,30,33)(H,31,35)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.56 g/mol  logS: -4.14463  SlogP: 4.0731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130435  Sterimol/B1: 3.32348  Sterimol/B2: 5.00672  Sterimol/B3: 6.48858
  Sterimol/B4: 7.3406  Sterimol/L: 18.3944 
 
 Surface and Volume Properties
  Accessible surface: 726.429  Positive charged surface: 518.24  Negative charged surface: 208.189  Volume: 457.125
  Hydrophobic surface: 574.902  Hydrophilic surface: 151.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.