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CHEMDIV-ZINC04008407

 MMsINC code: MMs00922671
Type: Neutral
Formula: C17H26N+
SMILES:   [NH2+](Cc1ccccc1)C1(CCCCC1)CC(C)=C
InChI:   InChI=1/C17H25N/c1-15(2)13-17(11-7-4-8-12-17)18-14-16-9-5-3-6-10-16/h3,5-6,9-10,18H,1,4,7-8,11-14H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.402 g/mol  logS: -3.59413  SlogP: 3.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172027  Sterimol/B1: 2.63859  Sterimol/B2: 3.11494  Sterimol/B3: 4.50533
  Sterimol/B4: 8.32862  Sterimol/L: 12.492 
 
 Surface and Volume Properties
  Accessible surface: 496.049  Positive charged surface: 337.77  Negative charged surface: 158.279  Volume: 286
  Hydrophobic surface: 461.764  Hydrophilic surface: 34.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00922672
CHEMDIV-ZINC04008407