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ENAMINE-ZINC03303955

 MMsINC code: MMs01360039
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC2)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N3O3/c26-19(23-18-13-7-8-14-18)15-25-20(27)22(24-21(25)28,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18H,7-8,13-15H2,(H,23,26)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.69878  SlogP: 2.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106254  Sterimol/B1: 2.097  Sterimol/B2: 3.50968  Sterimol/B3: 4.97804
  Sterimol/B4: 8.94811  Sterimol/L: 17.1379 
 
 Surface and Volume Properties
  Accessible surface: 642.531  Positive charged surface: 391.861  Negative charged surface: 250.67  Volume: 363.625
  Hydrophobic surface: 538.842  Hydrophilic surface: 103.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.