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ENAMINE-ZINC02628025

 MMsINC code: MMs01260243
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)NC1CC(C)C
InChI:   InChI=1/C22H25N3O3/c1-15(2)13-18-21(27)25(22(28)23-18)14-19(26)24-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3,(H,23,28)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.30228  SlogP: 2.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094578  Sterimol/B1: 2.6232  Sterimol/B2: 5.20687  Sterimol/B3: 5.9465
  Sterimol/B4: 6.30682  Sterimol/L: 18.3199 
 
 Surface and Volume Properties
  Accessible surface: 672.673  Positive charged surface: 401.198  Negative charged surface: 271.475  Volume: 375.5
  Hydrophobic surface: 501.828  Hydrophilic surface: 170.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.