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IBS-ZINC02116395

 MMsINC code: MMs01788874
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9506 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: 0.0893668  Sterimol/B1: 2.21104  Sterimol/B2: 2.5981  Sterimol/B3: 4.5123
  Sterimol/B4: 7.90472  Sterimol/L: 15.0641 
 
 Surface and Volume Properties
  Accessible surface: 538.481  Positive charged surface: 457.477  Negative charged surface: 81.0041  Volume: 283.625
  Hydrophobic surface: 481.821  Hydrophilic surface: 56.66
 
 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:


MMs01788873
IBS-ZINC02116395