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COMGENEX-ZINC06688229

 MMsINC code: MMs01183113
Type: Neutral
Formula: C25H24N4O2
SMILES:   o1cnc(C(=O)N(Cc2nccn2C)C2CCCc3c2cccc3)c1-c1ccccc1
InChI:   InChI=1/C25H24N4O2/c1-28-15-14-26-22(28)16-29(21-13-7-11-18-8-5-6-12-20(18)21)25(30)23-24(31-17-27-23)19-9-3-2-4-10-19/h2-6,8-10,12,14-15,17,21H,7,11,13,16H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.55436  SlogP: 5.51617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235196  Sterimol/B1: 2.16254  Sterimol/B2: 4.62347  Sterimol/B3: 7.23772
  Sterimol/B4: 7.40685  Sterimol/L: 14.6973 
 
 Surface and Volume Properties
  Accessible surface: 633.33  Positive charged surface: 439.73  Negative charged surface: 193.601  Volume: 401.625
  Hydrophobic surface: 548.694  Hydrophilic surface: 84.636
 
 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.