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ENAMINE-ZINC03344091

 MMsINC code: MMs01385006
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C1N(CC(=O)NCCC=2CCCCC=2)C(=O)NC12CCc1c(C2)cccc1
InChI:   InChI=1/C22H27N3O3/c26-19(23-13-11-16-6-2-1-3-7-16)15-25-20(27)22(24-21(25)28)12-10-17-8-4-5-9-18(17)14-22/h4-6,8-9H,1-3,7,10-15H2,(H,23,26)(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.38942  SlogP: 2.47254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399392  Sterimol/B1: 3.39918  Sterimol/B2: 3.59622  Sterimol/B3: 4.36166
  Sterimol/B4: 6.8747  Sterimol/L: 19.9212 
 
 Surface and Volume Properties
  Accessible surface: 672.668  Positive charged surface: 452.122  Negative charged surface: 220.546  Volume: 372.25
  Hydrophobic surface: 526.449  Hydrophilic surface: 146.219
 
 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.