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CHEMBRIDGE-ZINC04985712

 MMsINC code: MMs00819623
Type: Ionized
Formula: C21H29N2O+
SMILES:   O(CC[NH+]1CCNCC1)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C21H28N2O/c1-21(2,18-6-4-3-5-7-18)19-8-10-20(11-9-19)24-17-16-23-14-12-22-13-15-23/h3-11,22H,12-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -4.37136  SlogP: 1.8794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744639  Sterimol/B1: 2.42536  Sterimol/B2: 2.47587  Sterimol/B3: 4.83523
  Sterimol/B4: 6.78889  Sterimol/L: 17.5674 
 
 Surface and Volume Properties
  Accessible surface: 629.655  Positive charged surface: 477.691  Negative charged surface: 151.964  Volume: 358
  Hydrophobic surface: 554.698  Hydrophilic surface: 74.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00819622
CHEMBRIDGE-ZINC04985712