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CHEMDIV-ZINC02974669

 MMsINC code: MMs00900213
Type: Neutral
Formula: C23H22N4O
SMILES:   O1CCCC1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H22N4O/c1-3-8-17(9-4-1)20-15-27(18-10-5-2-6-11-18)23-21(20)22(25-16-26-23)24-14-19-12-7-13-28-19/h1-6,8-11,15-16,19H,7,12-14H2,(H,24,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -6.76169  SlogP: 4.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472418  Sterimol/B1: 2.33843  Sterimol/B2: 3.07248  Sterimol/B3: 3.68712
  Sterimol/B4: 9.64879  Sterimol/L: 18.3697 
 
 Surface and Volume Properties
  Accessible surface: 638.077  Positive charged surface: 426.467  Negative charged surface: 206.988  Volume: 366.625
  Hydrophobic surface: 564.912  Hydrophilic surface: 73.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.