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ENAMINE-ZINC03596774

 MMsINC code: MMs01520113
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)NC(C)c2ccccc2)C(=O)NC1CCc1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-15(17-10-6-3-7-11-17)22-19(25)14-24-20(26)18(23-21(24)27)13-12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,25)(H,23,27)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.33331  SlogP: 2.51247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466777  Sterimol/B1: 2.4592  Sterimol/B2: 3.17013  Sterimol/B3: 4.54313
  Sterimol/B4: 6.08964  Sterimol/L: 20.8767 
 
 Surface and Volume Properties
  Accessible surface: 667.246  Positive charged surface: 390.656  Negative charged surface: 276.591  Volume: 359.5
  Hydrophobic surface: 511.044  Hydrophilic surface: 156.202
 
 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.