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CHEMBRIDGE-ZINC00657442

 MMsINC code: MMs00638326
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C(NC(CCc1ccccc1)C)c1ccc(nc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C27H31N3O2/c1-20(13-15-22-9-5-3-6-10-22)29-26(31)24-17-18-25(28-19-24)27(32)30-21(2)14-16-23-11-7-4-8-12-23/h3-12,17-21H,13-16H2,1-2H3,(H,29,31)(H,30,32)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -5.28862  SlogP: 4.58374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365992  Sterimol/B1: 2.45556  Sterimol/B2: 3.34862  Sterimol/B3: 4.63327
  Sterimol/B4: 9.73843  Sterimol/L: 19.3162 
 
 Surface and Volume Properties
  Accessible surface: 803.091  Positive charged surface: 493.708  Negative charged surface: 309.383  Volume: 446
  Hydrophobic surface: 679.614  Hydrophilic surface: 123.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.