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CHEMBRIDGE-ZINC04700261

 MMsINC code: MMs00777807
Type: Ionized
Formula: C20H28NO2+
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)C[NH2+]C(CC)CC
InChI:   InChI=1/C20H27NO2/c1-4-18(5-2)21-14-17-11-12-19(22-3)20(13-17)23-15-16-9-7-6-8-10-16/h6-13,18,21H,4-5,14-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.449 g/mol  logS: -4.02761  SlogP: 4.059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668946  Sterimol/B1: 2.61697  Sterimol/B2: 2.6744  Sterimol/B3: 4.7483
  Sterimol/B4: 9.25453  Sterimol/L: 16.6684 
 
 Surface and Volume Properties
  Accessible surface: 652.888  Positive charged surface: 468.54  Negative charged surface: 184.348  Volume: 345.5
  Hydrophobic surface: 584.082  Hydrophilic surface: 68.806
 
 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:


MMs00777806
CHEMBRIDGE-ZINC04700261