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ACDBLOCKS-ZINC01235030

 MMsINC code: MMs00000268
Type: Neutral
Formula: C15H23N2+
SMILES:   [NH3+]CCc1c2cc(ccc2[nH]c1C)C(CC)C
InChI:   InChI=1/C15H22N2/c1-4-10(2)12-5-6-15-14(9-12)13(7-8-16)11(3)17-15/h5-6,9-10,17H,4,7-8,16H2,1-3H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.363 g/mol  logS: -3.70975  SlogP: 2.77419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827474  Sterimol/B1: 2.35868  Sterimol/B2: 3.93467  Sterimol/B3: 4.96081
  Sterimol/B4: 6.1945  Sterimol/L: 13.5473 
 
 Surface and Volume Properties
  Accessible surface: 509.442  Positive charged surface: 384.242  Negative charged surface: 120.806  Volume: 264.625
  Hydrophobic surface: 361.472  Hydrophilic surface: 147.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00000269
ACDBLOCKS-ZINC01235030