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PUBCHEM-ZINC03732557

 MMsINC code: MMs03061601
Type: Ionized
Formula: C18H22N+
SMILES:   [NH2+]1CCC(Cc2ccccc2)C1Cc1ccccc1
InChI:   InChI=1/C18H21N/c1-3-7-15(8-4-1)13-17-11-12-19-18(17)14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.381 g/mol  logS: -3.41877  SlogP: 2.42364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105914  Sterimol/B1: 2.75458  Sterimol/B2: 3.40762  Sterimol/B3: 4.18282
  Sterimol/B4: 5.67025  Sterimol/L: 16.6176 
 
 Surface and Volume Properties
  Accessible surface: 527.074  Positive charged surface: 346.48  Negative charged surface: 180.594  Volume: 281.875
  Hydrophobic surface: 492.13  Hydrophilic surface: 34.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03061600
PUBCHEM-ZINC03732557