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CHEMDIV-ZINC02363508

MMsINC code: MMs00874481

Type: Neutral
Formula: C25H21N5
SMILES:   n1cnc2n(ncc2c1NC(c1ccccc1)c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C25H21N5/c1-18-9-8-14-21(15-18)30-25-22(16-28-30)24(26-17-27-25)29-23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-17,23H,1H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.478 g/mol  logS: -7.17027  SlogP: 5.42092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105091  Sterimol/B1: 3.06814  Sterimol/B2: 4.86914  Sterimol/B3: 5.9432
  Sterimol/B4: 6.24694  Sterimol/L: 18.2794 
 
 Surface and Volume Properties
  Accessible surface: 688.106  Positive charged surface: 410.863  Negative charged surface: 271.708  Volume: 393.125
  Hydrophobic surface: 627.402  Hydrophilic surface: 60.704
 
 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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.