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CHEMBRIDGE-ZINC04845493

 MMsINC code: MMs00801921
Type: Ionized
Formula: C22H30NO+
SMILES:   O(CC[NH+]1CCCCC1)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C22H29NO/c1-22(2,19-9-5-3-6-10-19)20-11-13-21(14-12-20)24-18-17-23-15-7-4-8-16-23/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.488 g/mol  logS: -5.20973  SlogP: 3.4601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727807  Sterimol/B1: 2.41328  Sterimol/B2: 2.47521  Sterimol/B3: 4.83189
  Sterimol/B4: 6.72735  Sterimol/L: 17.7428 
 
 Surface and Volume Properties
  Accessible surface: 635.453  Positive charged surface: 467.503  Negative charged surface: 167.949  Volume: 361.125
  Hydrophobic surface: 587.77  Hydrophilic surface: 47.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00801920
CHEMBRIDGE-ZINC04845493