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ENAMINE-ZINC03328864

 MMsINC code: MMs01375311
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)Nc1ccccc1C(CC)C)Cc1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-3-18(2)20-13-9-10-16-23(20)27-25(30)24-21-14-7-8-15-22(21)26(31)29(28-24)17-19-11-5-4-6-12-19/h4-16,18H,3,17H2,1-2H3,(H,27,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.55592  SlogP: 5.4653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122564  Sterimol/B1: 2.77663  Sterimol/B2: 3.32131  Sterimol/B3: 5.16017
  Sterimol/B4: 10.3731  Sterimol/L: 14.9093 
 
 Surface and Volume Properties
  Accessible surface: 687.745  Positive charged surface: 403.596  Negative charged surface: 284.149  Volume: 408.875
  Hydrophobic surface: 584.464  Hydrophilic surface: 103.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.