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PUBCHEM-ZINC02509869

 MMsINC code: MMs02890890
Type: Ionized
Formula: C18H24N+
SMILES:   [NH3+]C(C(c1ccccc1)c1ccccc1)CC(C)C
InChI:   InChI=1/C18H23N/c1-14(2)13-17(19)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13,19H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.397 g/mol  logS: -4.28876  SlogP: 3.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227115  Sterimol/B1: 2.63887  Sterimol/B2: 3.16527  Sterimol/B3: 5.08406
  Sterimol/B4: 7.83764  Sterimol/L: 13.6631 
 
 Surface and Volume Properties
  Accessible surface: 526.528  Positive charged surface: 347.891  Negative charged surface: 178.638  Volume: 292
  Hydrophobic surface: 447.788  Hydrophilic surface: 78.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02890889
PUBCHEM-ZINC02509869