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CHEMDIV-ZINC04906237

 MMsINC code: MMs00963094
Type: Neutral
Formula: C23H23N7O
SMILES:   O=C(NCCc1ccccc1)CCCc1n2-c3c(-c4nc(nn4-c2nn1)C)cccc3
InChI:   InChI=1/C23H23N7O/c1-16-25-22-18-10-5-6-11-19(18)29-20(26-27-23(29)30(22)28-16)12-7-13-21(31)24-15-14-17-8-3-2-4-9-17/h2-6,8-11H,7,12-15H2,1H3,(H,24,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.485 g/mol  logS: -5.60429  SlogP: 2.81836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631036  Sterimol/B1: 2.35913  Sterimol/B2: 4.92495  Sterimol/B3: 5.40887
  Sterimol/B4: 6.37427  Sterimol/L: 22.2331 
 
 Surface and Volume Properties
  Accessible surface: 723.726  Positive charged surface: 428.692  Negative charged surface: 295.034  Volume: 394.5
  Hydrophobic surface: 583.16  Hydrophilic surface: 140.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.