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PUBCHEM-ZINC01348358

 MMsINC code: MMs02798397
Type: Neutral
Formula: C20H23N3O2
SMILES:   OC1(CC2N(C(C1)CC2)C(=O)Nc1ccccc1C)c1cccnc1
InChI:   InChI=1/C20H23N3O2/c1-14-5-2-3-7-18(14)22-19(24)23-16-8-9-17(23)12-20(25,11-16)15-6-4-10-21-13-15/h2-7,10,13,16-17,25H,8-9,11-12H2,1H3,(H,22,24)/t16-,17+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=336.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -2.89465  SlogP: 3.74802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903324  Sterimol/B1: 2.03786  Sterimol/B2: 3.86711  Sterimol/B3: 4.33706
  Sterimol/B4: 6.60541  Sterimol/L: 16.6354 
 
 Surface and Volume Properties
  Accessible surface: 551.018  Positive charged surface: 369.362  Negative charged surface: 181.656  Volume: 319.75
  Hydrophobic surface: 467.2  Hydrophilic surface: 83.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.