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APOLLO-ZINC02382486

 MMsINC code: MMs00051859
Type: Ionized
Formula: C18H23N2+
SMILES:   [NH+]1(CCNCC1)C(c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C18H22N2/c1-15-7-9-17(10-8-15)18(16-5-3-2-4-6-16)20-13-11-19-12-14-20/h2-10,18-19H,11-14H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.396 g/mol  logS: -3.38954  SlogP: 1.66802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195535  Sterimol/B1: 3.61097  Sterimol/B2: 4.21862  Sterimol/B3: 5.40028
  Sterimol/B4: 7.16721  Sterimol/L: 13.5066 
 
 Surface and Volume Properties
  Accessible surface: 531.236  Positive charged surface: 377.01  Negative charged surface: 154.226  Volume: 296
  Hydrophobic surface: 490.382  Hydrophilic surface: 40.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00051857
APOLLO-ZINC02382486