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PUBCHEM-ZINC02008186

 MMsINC code: MMs02847541
Type: Ionized
Formula: C23H31N2+
SMILES:   [NH+]1(CCCCC1)CCCN1CC(c2c1cccc2)(C)c1ccccc1
InChI:   InChI=1/C23H30N2/c1-23(20-11-4-2-5-12-20)19-25(22-14-7-6-13-21(22)23)18-10-17-24-15-8-3-9-16-24/h2,4-7,11-14H,3,8-10,15-19H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -4.16981  SlogP: 3.2715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138809  Sterimol/B1: 2.46477  Sterimol/B2: 4.46291  Sterimol/B3: 6.22067
  Sterimol/B4: 7.02627  Sterimol/L: 15.9511 
 
 Surface and Volume Properties
  Accessible surface: 641.771  Positive charged surface: 475.714  Negative charged surface: 166.056  Volume: 373.375
  Hydrophobic surface: 596.336  Hydrophilic surface: 45.435
 
 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:


MMs02847540
PUBCHEM-ZINC02008186