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ASINEX-ZINC04967436

 MMsINC code: MMs00416272
Type: Neutral
Formula: C19H24N4O2
SMILES:   O(C)c1nc(nc(c1)C)N1CC(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C19H24N4O2/c1-14-11-17(25-2)22-19(21-14)23-10-6-9-16(13-23)18(24)20-12-15-7-4-3-5-8-15/h3-5,7-8,11,16H,6,9-10,12-13H2,1-2H3,(H,20,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -3.74125  SlogP: 2.59282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836478  Sterimol/B1: 2.75939  Sterimol/B2: 3.96533  Sterimol/B3: 4.93846
  Sterimol/B4: 7.44166  Sterimol/L: 15.987 
 
 Surface and Volume Properties
  Accessible surface: 622.518  Positive charged surface: 442.268  Negative charged surface: 180.251  Volume: 341.125
  Hydrophobic surface: 532.943  Hydrophilic surface: 89.575
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.