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NCID-ZINC01615888

 MMsINC code: MMs02265523
Type: Neutral
Formula: C23H29ClN+
SMILES:   Clc1ccc(cc1)C(CC[NH+]1CC2CC(CC2)CC1)c1ccccc1
InChI:   InChI=1/C23H28ClN/c24-22-10-8-21(9-11-22)23(20-4-2-1-3-5-20)13-15-25-14-12-18-6-7-19(16-18)17-25/h1-5,8-11,18-19,23H,6-7,12-17H2/p+1/t18-,19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.945 g/mol  logS: -5.4428  SlogP: 4.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131449  Sterimol/B1: 2.50707  Sterimol/B2: 3.53887  Sterimol/B3: 4.24245
  Sterimol/B4: 9.99945  Sterimol/L: 16.0865 
 
 Surface and Volume Properties
  Accessible surface: 632.147  Positive charged surface: 408.092  Negative charged surface: 224.055  Volume: 375.125
  Hydrophobic surface: 620.44  Hydrophilic surface: 11.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs02265524
NCID-ZINC01615888