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IBS-ZINC04844212

 MMsINC code: MMs01901086
Type: Tautomer
Formula: C14H27N
SMILES:   N(CC1C(CC(=CC1C)C)C)CC(C)C
InChI:   InChI=1/C14H27N/c1-10(2)8-15-9-14-12(4)6-11(3)7-13(14)5/h6,10,12-15H,7-9H2,1-5H3/t12-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.377 g/mol  logS: -2.45912  SlogP: 3.4704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843751  Sterimol/B1: 1.969  Sterimol/B2: 3.01605  Sterimol/B3: 4.72426
  Sterimol/B4: 5.42818  Sterimol/L: 14.6134 
 
 Surface and Volume Properties
  Accessible surface: 473.249  Positive charged surface: 361.162  Negative charged surface: 112.087  Volume: 250.125
  Hydrophobic surface: 378.645  Hydrophilic surface: 94.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01901085
IBS-ZINC04844212