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CHEMBRIDGE-ZINC04955779

 MMsINC code: MMs00815102
Type: Neutral
Formula: C18H30N+
SMILES:   [NH+]1(Cc2ccccc2)C(CCCC1CCC)CCC
InChI:   InChI=1/C18H29N/c1-3-9-17-13-8-14-18(10-4-2)19(17)15-16-11-6-5-7-12-16/h5-7,11-12,17-18H,3-4,8-10,13-15H2,1-2H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.445 g/mol  logS: -4.07449  SlogP: 3.8592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213859  Sterimol/B1: 2.16855  Sterimol/B2: 2.27331  Sterimol/B3: 5.70307
  Sterimol/B4: 9.00124  Sterimol/L: 13.9378 
 
 Surface and Volume Properties
  Accessible surface: 542.792  Positive charged surface: 399.781  Negative charged surface: 143.011  Volume: 310
  Hydrophobic surface: 493.222  Hydrophilic surface: 49.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00815103
CHEMBRIDGE-ZINC04955779