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PUBCHEM-ZINC04588754

 MMsINC code: MMs03138212
Type: Neutral
Formula: C22H30N2O2
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)CCC(=O)NCCc1ccccc1
InChI:   InChI=1/C22H30N2O2/c25-20(23-9-8-16-4-2-1-3-5-16)6-7-21(26)24-22-13-17-10-18(14-22)12-19(11-17)15-22/h1-5,17-19H,6-15H2,(H,23,25)(H,24,26)/t17-,18+,19-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.35537  SlogP: 3.21047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395094  Sterimol/B1: 3.20055  Sterimol/B2: 3.62596  Sterimol/B3: 3.63744
  Sterimol/B4: 4.64567  Sterimol/L: 21.2252 
 
 Surface and Volume Properties
  Accessible surface: 650.665  Positive charged surface: 479.873  Negative charged surface: 170.792  Volume: 365
  Hydrophobic surface: 574.721  Hydrophilic surface: 75.944
 
 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.