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NCID-ZINC05385738

 MMsINC code: MMs02457460
Type: Neutral
Formula: C25H29N5O6
SMILES:   O=C1N=C(Nc2c1cc(cc2)CNc1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O)
N
InChI:   InChI=1/C25H29N5O6/c1-3-35-21(31)12-11-20(24(34)36-4-2)28-22(32)16-6-8-17(9-7-16)27-14-15-5-10-19-18(13-15)23(33)30-25(26)29-19/h5-10,13,20,27H,3-4,11-12,14H2,1-2H3,(H,28,32)(H3,26,29,30,33)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.536 g/mol  logS: -5.4036  SlogP: 2.4503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0276141  Sterimol/B1: 2.26835  Sterimol/B2: 3.43843  Sterimol/B3: 4.20002
  Sterimol/B4: 12.8512  Sterimol/L: 23.6804 
 
 Surface and Volume Properties
  Accessible surface: 872.194  Positive charged surface: 574.602  Negative charged surface: 297.591  Volume: 463.375
  Hydrophobic surface: 538.584  Hydrophilic surface: 333.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.