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ENAMINE-ZINC03490927

 MMsINC code: MMs01471218
Type: Neutral
Formula: C23H26N4O2
SMILES:   O(C)c1cc(N2CCN(CC2)C(=O)c2c(n(nc2C)-c2ccccc2)C)ccc1
InChI:   InChI=1/C23H26N4O2/c1-17-22(18(2)27(24-17)19-8-5-4-6-9-19)23(28)26-14-12-25(13-15-26)20-10-7-11-21(16-20)29-3/h4-11,16H,12-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -4.12668  SlogP: 3.46014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735314  Sterimol/B1: 2.43355  Sterimol/B2: 4.42784  Sterimol/B3: 6.23212
  Sterimol/B4: 6.55239  Sterimol/L: 19.2754 
 
 Surface and Volume Properties
  Accessible surface: 668.609  Positive charged surface: 435.715  Negative charged surface: 232.895  Volume: 389.625
  Hydrophobic surface: 605.55  Hydrophilic surface: 63.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.