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PUBCHEM-ZINC05737953

 MMsINC code: MMs03366871
Type: Ionized
Formula: C20H24NO2+
SMILES:   OC(CC1[NH2+]C(CCC1)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23NO2/c22-19(15-8-3-1-4-9-15)14-17-12-7-13-18(21-17)20(23)16-10-5-2-6-11-16/h1-6,8-11,17-19,21-22H,7,12-14H2/p+1/t17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.417 g/mol  logS: -3.95362  SlogP: 2.573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902905  Sterimol/B1: 3.26554  Sterimol/B2: 3.33535  Sterimol/B3: 4.01521
  Sterimol/B4: 5.61024  Sterimol/L: 18.1624 
 
 Surface and Volume Properties
  Accessible surface: 572.338  Positive charged surface: 380.067  Negative charged surface: 192.271  Volume: 324.875
  Hydrophobic surface: 511.887  Hydrophilic surface: 60.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03366870
PUBCHEM-ZINC05737953