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CHEMDIV-ZINC02894721

 MMsINC code: MMs00888706
Type: Ionized
Formula: C20H24NO+
SMILES:   O=C1CC([NH2+]C(C1CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23NO/c1-2-9-17-19(22)14-18(15-10-5-3-6-11-15)21-20(17)16-12-7-4-8-13-16/h3-8,10-13,17-18,20-21H,2,9,14H2,1H3/p+1/t17-,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.418 g/mol  logS: -4.34513  SlogP: 3.6125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135559  Sterimol/B1: 2.30786  Sterimol/B2: 3.82745  Sterimol/B3: 3.92381
  Sterimol/B4: 8.96563  Sterimol/L: 15.2177 
 
 Surface and Volume Properties
  Accessible surface: 574.264  Positive charged surface: 359.477  Negative charged surface: 214.787  Volume: 318.375
  Hydrophobic surface: 509.526  Hydrophilic surface: 64.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00888705
CHEMDIV-ZINC02894721