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CHEMBRIDGE-ZINC03002104

 MMsINC code: MMs00750490
Type: Ionized
Formula: C20H28NO2+
SMILES:   O(Cc1ccccc1)c1ccc(OCCC[NH2+]C(C)(C)C)cc1
InChI:   InChI=1/C20H27NO2/c1-20(2,3)21-14-7-15-22-18-10-12-19(13-11-18)23-16-17-8-5-4-6-9-17/h4-6,8-13,21H,7,14-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.449 g/mol  logS: -4.17949  SlogP: 3.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291866  Sterimol/B1: 2.23875  Sterimol/B2: 2.40387  Sterimol/B3: 4.90004
  Sterimol/B4: 5.8478  Sterimol/L: 22.5372 
 
 Surface and Volume Properties
  Accessible surface: 659.994  Positive charged surface: 447.41  Negative charged surface: 212.584  Volume: 344.875
  Hydrophobic surface: 580.994  Hydrophilic surface: 79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00750489
CHEMBRIDGE-ZINC03002104