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PUBCHEM-ZINC00983706

 MMsINC code: MMs02749280
Type: Neutral
Formula: C20H21N3O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C)c1ccccc1NC(=O)C
InChI:   InChI=1/C20H21N3O2/c1-13(11-15-12-21-18-9-5-3-7-16(15)18)22-20(25)17-8-4-6-10-19(17)23-14(2)24/h3-10,12-13,21H,11H2,1-2H3,(H,22,25)(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.18694  SlogP: 3.48727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229233  Sterimol/B1: 2.25535  Sterimol/B2: 3.61702  Sterimol/B3: 6.98743
  Sterimol/B4: 7.85241  Sterimol/L: 14.5702 
 
 Surface and Volume Properties
  Accessible surface: 601.997  Positive charged surface: 358.296  Negative charged surface: 239.537  Volume: 333.25
  Hydrophobic surface: 478.687  Hydrophilic surface: 123.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.