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IBS-ZINC05303471

 MMsINC code: MMs01937383
Type: Neutral
Formula: C21H22N4O2
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)Nc1ncccc1
InChI:   InChI=1/C21H22N4O2/c26-20(24-19-7-3-4-12-22-19)16-10-8-15(9-11-16)13-25-14-23-18-6-2-1-5-17(18)21(25)27/h1-7,12,14-16H,8-11,13H2,(H,22,24,26)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -3.82002  SlogP: 3.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894355  Sterimol/B1: 3.7015  Sterimol/B2: 4.33646  Sterimol/B3: 4.39942
  Sterimol/B4: 5.80505  Sterimol/L: 17.6617 
 
 Surface and Volume Properties
  Accessible surface: 615.537  Positive charged surface: 410.613  Negative charged surface: 204.924  Volume: 348.25
  Hydrophobic surface: 518.204  Hydrophilic surface: 97.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.