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COMGENEX-ZINC06733958

 MMsINC code: MMs01196752
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(Nc1cc(ccc1)CC)N1CCN(CC1)c1nc(nc(c1)C)-c1ccc(cc1)C
InChI:   InChI=1/C25H29N5O/c1-4-20-6-5-7-22(17-20)27-25(31)30-14-12-29(13-15-30)23-16-19(3)26-24(28-23)21-10-8-18(2)9-11-21/h5-11,16-17H,4,12-15H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -6.86902  SlogP: 4.67691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817916  Sterimol/B1: 2.22941  Sterimol/B2: 5.41207  Sterimol/B3: 7.17379
  Sterimol/B4: 7.95058  Sterimol/L: 20.5915 
 
 Surface and Volume Properties
  Accessible surface: 752.846  Positive charged surface: 505.643  Negative charged surface: 240.957  Volume: 423.25
  Hydrophobic surface: 665.597  Hydrophilic surface: 87.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.