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PUBCHEM-ZINC06202485

 MMsINC code: MMs03610039
Type: Neutral
Formula: C22H32ClNO
SMILES:   Clc1ccc(cc1)C(NC(=O)C(C)(C)C)C1(CC1C1CCCCC1)C
InChI:   InChI=1/C22H32ClNO/c1-21(2,3)20(25)24-19(16-10-12-17(23)13-11-16)22(4)14-18(22)15-8-6-5-7-9-15/h10-13,15,18-19H,5-9,14H2,1-4H3,(H,24,25)/t18-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.957 g/mol  logS: -6.69773  SlogP: 6.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161988  Sterimol/B1: 2.71517  Sterimol/B2: 4.92162  Sterimol/B3: 4.93059
  Sterimol/B4: 7.49934  Sterimol/L: 15.1207 
 
 Surface and Volume Properties
  Accessible surface: 626.248  Positive charged surface: 393.315  Negative charged surface: 232.933  Volume: 381.25
  Hydrophobic surface: 548.444  Hydrophilic surface: 77.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.