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PUBCHEM-ZINC02008176

 MMsINC code: MMs02847529
Type: Ionized
Formula: C23H31N2+
SMILES:   [NH+]1(CCCCC1)CCN1CC(c2c1cccc2)(CC)c1ccccc1
InChI:   InChI=1/C23H30N2/c1-2-23(20-11-5-3-6-12-20)19-25(22-14-8-7-13-21(22)23)18-17-24-15-9-4-10-16-24/h3,5-8,11-14H,2,4,9-10,15-19H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -4.48326  SlogP: 3.2715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179325  Sterimol/B1: 2.20367  Sterimol/B2: 3.03279  Sterimol/B3: 6.76979
  Sterimol/B4: 8.47933  Sterimol/L: 15.1601 
 
 Surface and Volume Properties
  Accessible surface: 627.841  Positive charged surface: 459.383  Negative charged surface: 168.458  Volume: 373.375
  Hydrophobic surface: 579.047  Hydrophilic surface: 48.794
 
 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:


MMs02847528
PUBCHEM-ZINC02008176