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ENAMINE-ZINC02649687

 MMsINC code: MMs01274526
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C(N1Cc2c(CC1C(=O)NCCc1c3c([nH]c1)cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C27H25N3O2/c31-26(28-15-14-21-17-29-24-13-7-6-12-23(21)24)25-16-20-10-4-5-11-22(20)18-30(25)27(32)19-8-2-1-3-9-19/h1-13,17,25,29H,14-16,18H2,(H,28,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -5.66863  SlogP: 4.36024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650626  Sterimol/B1: 2.43155  Sterimol/B2: 3.35824  Sterimol/B3: 5.30232
  Sterimol/B4: 10.2582  Sterimol/L: 18.6772 
 
 Surface and Volume Properties
  Accessible surface: 723.265  Positive charged surface: 428.683  Negative charged surface: 290.398  Volume: 416.625
  Hydrophobic surface: 631.279  Hydrophilic surface: 91.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.