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ENAMINE-ZINC02640792

 MMsINC code: MMs01268908
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H28N4O/c1-3-30(4-2)21-16-14-20(15-17-21)26(31)29-24(18-19-10-6-5-7-11-19)25-27-22-12-8-9-13-23(22)28-25/h5-17,24H,3-4,18H2,1-2H3,(H,27,28)(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -5.96163  SlogP: 5.21837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889591  Sterimol/B1: 1.97967  Sterimol/B2: 3.67773  Sterimol/B3: 6.22627
  Sterimol/B4: 9.84539  Sterimol/L: 17.8006 
 
 Surface and Volume Properties
  Accessible surface: 723.1  Positive charged surface: 460.358  Negative charged surface: 262.742  Volume: 422.125
  Hydrophobic surface: 606.811  Hydrophilic surface: 116.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.