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COMGENEX-ZINC04913645

 MMsINC code: MMs01167696
Type: Neutral
Formula: C27H25N3O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)c1ccc(cc1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C27H25N3O2/c1-19-10-12-22(13-11-19)25-28-26(32-29-25)24-9-5-6-18-30(24)27(31)23-16-14-21(15-17-23)20-7-3-2-4-8-20/h2-4,7-8,10-17,24H,5-6,9,18H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -8.64622  SlogP: 6.17492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534035  Sterimol/B1: 2.48634  Sterimol/B2: 3.2264  Sterimol/B3: 4.41868
  Sterimol/B4: 10.5791  Sterimol/L: 20.6582 
 
 Surface and Volume Properties
  Accessible surface: 717.696  Positive charged surface: 412.824  Negative charged surface: 294.528  Volume: 412.25
  Hydrophobic surface: 667.218  Hydrophilic surface: 50.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.