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CHEMBRIDGE-ZINC01812712

 MMsINC code: MMs00698614
Type: Neutral
Formula: C20H21N3O2
SMILES:   O=C(NC(C)c1ccccc1)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H21N3O2/c1-14(15-7-3-2-4-8-15)23-20(25)19(24)21-12-11-16-13-22-18-10-6-5-9-17(16)18/h2-10,13-14,22H,11-12H2,1H3,(H,21,24)(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.15006  SlogP: 2.79947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594298  Sterimol/B1: 2.68152  Sterimol/B2: 2.75112  Sterimol/B3: 5.85508
  Sterimol/B4: 6.57578  Sterimol/L: 19.4808 
 
 Surface and Volume Properties
  Accessible surface: 639.271  Positive charged surface: 376.411  Negative charged surface: 258.383  Volume: 334.625
  Hydrophobic surface: 479.075  Hydrophilic surface: 160.196
 
 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.