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IBS-ZINC04295210

 MMsINC code: MMs01882975
Type: Neutral
Formula: C20H19N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)N1CCCC1)-c1ccc(cc1)C
InChI:   InChI=1/C20H19N3O2/c1-14-8-10-15(11-9-14)18-21-19(25-22-18)16-6-2-3-7-17(16)20(24)23-12-4-5-13-23/h2-3,6-11H,4-5,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -7.10401  SlogP: 3.94802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039238  Sterimol/B1: 3.2523  Sterimol/B2: 4.14415  Sterimol/B3: 4.63019
  Sterimol/B4: 7.11692  Sterimol/L: 17.0148 
 
 Surface and Volume Properties
  Accessible surface: 598.247  Positive charged surface: 376.267  Negative charged surface: 221.98  Volume: 323.125
  Hydrophobic surface: 527.64  Hydrophilic surface: 70.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.