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ENAMINE-ZINC05342623

 MMsINC code: MMs01608184
Type: Neutral
Formula: C23H27N3O4
SMILES:   O1CCC2(NC(=O)N(CC(=O)NC34CC5CC(C3)CC(C4)C5)C2=O)c2c1cccc2
InChI:   InChI=1/C23H27N3O4/c27-19(24-22-10-14-7-15(11-22)9-16(8-14)12-22)13-26-20(28)23(25-21(26)29)5-6-30-18-4-2-1-3-17(18)23/h1-4,14-16H,5-13H2,(H,24,27)(H,25,29)/t14-,15+,16-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -5.20243  SlogP: 2.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967787  Sterimol/B1: 3.15461  Sterimol/B2: 3.44279  Sterimol/B3: 4.84277
  Sterimol/B4: 7.64628  Sterimol/L: 15.7176 
 
 Surface and Volume Properties
  Accessible surface: 630.812  Positive charged surface: 456.183  Negative charged surface: 174.63  Volume: 375.125
  Hydrophobic surface: 512.291  Hydrophilic surface: 118.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.