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PUBCHEM-ZINC04702646

 MMsINC code: MMs03160614
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(Nc1ccc(N2CCCC2)cc1)CCCC(=O)NCCc1ccccc1
InChI:   InChI=1/C23H29N3O2/c27-22(24-16-15-19-7-2-1-3-8-19)9-6-10-23(28)25-20-11-13-21(14-12-20)26-17-4-5-18-26/h1-3,7-8,11-14H,4-6,9-10,15-18H2,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.03431  SlogP: 3.75447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183902  Sterimol/B1: 2.52322  Sterimol/B2: 3.48624  Sterimol/B3: 4.01216
  Sterimol/B4: 6.17637  Sterimol/L: 24.7406 
 
 Surface and Volume Properties
  Accessible surface: 732.794  Positive charged surface: 508.995  Negative charged surface: 223.799  Volume: 390.625
  Hydrophobic surface: 624.52  Hydrophilic surface: 108.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.