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CHEMDIV-ZINC06876049

 MMsINC code: MMs01051308
Type: Neutral
Formula: C21H21N3O2
SMILES:   O=C1N(Cc2c1cccc2)C(C(=O)NCCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C21H21N3O2/c1-14(24-13-16-6-2-3-8-18(16)21(24)26)20(25)22-11-10-15-12-23-19-9-5-4-7-17(15)19/h2-9,12,14,23H,10-11,13H2,1H3,(H,22,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -4.16647  SlogP: 3.13747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788924  Sterimol/B1: 2.01272  Sterimol/B2: 2.89595  Sterimol/B3: 5.11243
  Sterimol/B4: 7.35495  Sterimol/L: 18.5456 
 
 Surface and Volume Properties
  Accessible surface: 635.308  Positive charged surface: 391.701  Negative charged surface: 238.79  Volume: 341.25
  Hydrophobic surface: 505.322  Hydrophilic surface: 129.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.