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NCID-ZINC01692397

MMsINC code: MMs02324144

Type: Neutral
Formula: C22H22N6O2
SMILES:   O=C(Nc1ccc(cc1)C=1NCCN=1)\C=C\C(=O)Nc1ccc(cc1)C=1NCCN=1
InChI:   InChI=1/C22H22N6O2/c29-19(27-17-5-1-15(2-6-17)21-23-11-12-24-21)9-10-20(30)28-18-7-3-16(4-8-18)22-25-13-14-26-22/h1-10H,11-14H2,(H,23,24)(H,25,26)(H,27,29)(H,28,30)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -4.8687  SlogP: 1.5196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00593763  Sterimol/B1: 2.63257  Sterimol/B2: 3.12207  Sterimol/B3: 3.50306
  Sterimol/B4: 5.11846  Sterimol/L: 25.3474 
 
 Surface and Volume Properties
  Accessible surface: 724.021  Positive charged surface: 499.563  Negative charged surface: 224.458  Volume: 382.75
  Hydrophobic surface: 519.73  Hydrophilic surface: 204.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.