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ENAMINE-ZINC03358283

 MMsINC code: MMs01394259
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=C(NC(CCc1ccccc1)C)C(NC(=O)N)Cc1ccccc1
InChI:   InChI=1/C20H25N3O2/c1-15(12-13-16-8-4-2-5-9-16)22-19(24)18(23-20(21)25)14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H3,21,23,25)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -4.07061  SlogP: 2.40344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809373  Sterimol/B1: 2.22777  Sterimol/B2: 2.6218  Sterimol/B3: 6.31595
  Sterimol/B4: 8.0834  Sterimol/L: 17.6329 
 
 Surface and Volume Properties
  Accessible surface: 637.39  Positive charged surface: 397.007  Negative charged surface: 240.384  Volume: 345.75
  Hydrophobic surface: 490.68  Hydrophilic surface: 146.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.