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IBS-ZINC02116393

 MMsINC code: MMs01788870
Type: Tautomer
Formula: C15H30N2
SMILES:   N(CCCN(C)C)C/1CCCC\C\1=C/C(C)C
InChI:   InChI=1/C15H30N2/c1-13(2)12-14-8-5-6-9-15(14)16-10-7-11-17(3)4/h12-13,15-16H,5-11H2,1-4H3/b14-12+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -2.27332  SlogP: 3.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816136  Sterimol/B1: 2.11834  Sterimol/B2: 2.48174  Sterimol/B3: 4.41898
  Sterimol/B4: 8.52165  Sterimol/L: 14.9019 
 
 Surface and Volume Properties
  Accessible surface: 548.003  Positive charged surface: 468.788  Negative charged surface: 79.2147  Volume: 284
  Hydrophobic surface: 491  Hydrophilic surface: 57.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01788869
IBS-ZINC02116393