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ACDBLOCKS-ZINC02134151

 MMsINC code: MMs00000438
Type: Tautomer
Formula: C17H25N
SMILES:   N1Cc2c(cccc2)C(CC12CCCCCC2)C
InChI:   InChI=1/C17H25N/c1-14-12-17(10-6-2-3-7-11-17)18-13-15-8-4-5-9-16(14)15/h4-5,8-9,14,18H,2-3,6-7,10-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.394 g/mol  logS: -4.0126  SlogP: 4.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190384  Sterimol/B1: 2.32041  Sterimol/B2: 3.3846  Sterimol/B3: 4.43575
  Sterimol/B4: 7.22627  Sterimol/L: 13.2682 
 
 Surface and Volume Properties
  Accessible surface: 464.108  Positive charged surface: 325.327  Negative charged surface: 138.782  Volume: 265.375
  Hydrophobic surface: 434.006  Hydrophilic surface: 30.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00000437
ACDBLOCKS-ZINC02134151