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CHEMDIV-ZINC02134137

 MMsINC code: MMs00871036
Type: Tautomer
Formula: C17H25N
SMILES:   N1Cc2c(cccc2)C(CC12CCCCC2)(C)C
InChI:   InChI=1/C17H25N/c1-16(2)13-17(10-6-3-7-11-17)18-12-14-8-4-5-9-15(14)16/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.394 g/mol  logS: -4.0126  SlogP: 4.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208398  Sterimol/B1: 2.03281  Sterimol/B2: 3.29418  Sterimol/B3: 5.5291
  Sterimol/B4: 6.35195  Sterimol/L: 12.9335 
 
 Surface and Volume Properties
  Accessible surface: 458.325  Positive charged surface: 326.554  Negative charged surface: 131.771  Volume: 267.875
  Hydrophobic surface: 414.306  Hydrophilic surface: 44.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00871035
CHEMDIV-ZINC02134137