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ASINEX-ZINC02350224

MMsINC code: MMs00269828

Type: Neutral
Formula: C21H24N4O
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CN1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H24N4O/c1-15-5-7-16(8-6-15)21(26)22-17-9-10-19-18(13-17)23-20(24(19)2)14-25-11-3-4-12-25/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.39815  SlogP: 4.35542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208372  Sterimol/B1: 3.39968  Sterimol/B2: 3.47722  Sterimol/B3: 4.03946
  Sterimol/B4: 6.41283  Sterimol/L: 19.8435 
 
 Surface and Volume Properties
  Accessible surface: 648.351  Positive charged surface: 448.705  Negative charged surface: 199.646  Volume: 352.75
  Hydrophobic surface: 587.545  Hydrophilic surface: 60.806
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00269829
ASINEX-ZINC02350224