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ACDBLOCKS-ZINC01322255

 MMsINC code: MMs00000278
Type: Tautomer
Formula: C15H23N
SMILES:   N1C(CC(c2c(cccc2)C1C)(C)C)(C)C
InChI:   InChI=1/C15H23N/c1-11-12-8-6-7-9-13(12)14(2,3)10-15(4,5)16-11/h6-9,11,16H,10H2,1-5H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -3.52309  SlogP: 3.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396613  Sterimol/B1: 2.121  Sterimol/B2: 2.18408  Sterimol/B3: 5.95922
  Sterimol/B4: 7.00163  Sterimol/L: 11.0854 
 
 Surface and Volume Properties
  Accessible surface: 428.224  Positive charged surface: 289.2  Negative charged surface: 139.025  Volume: 246.25
  Hydrophobic surface: 338.517  Hydrophilic surface: 89.707
 
 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:


MMs00000277
ACDBLOCKS-ZINC01322255