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NCID-ZINC01675590

 MMsINC code: MMs02310926
Type: Neutral
Formula: C14H22N2O
SMILES:   O=C(C(CCN(C)C)c1ccncc1)C(C)C
InChI:   InChI=1/C14H22N2O/c1-11(2)14(17)13(7-10-16(3)4)12-5-8-15-9-6-12/h5-6,8-9,11,13H,7,10H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -0.87824  SlogP: 2.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174858  Sterimol/B1: 2.35484  Sterimol/B2: 2.81073  Sterimol/B3: 4.60607
  Sterimol/B4: 7.83137  Sterimol/L: 12.1743 
 
 Surface and Volume Properties
  Accessible surface: 490.436  Positive charged surface: 398.712  Negative charged surface: 91.7238  Volume: 258.125
  Hydrophobic surface: 417.392  Hydrophilic surface: 73.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02310927
NCID-ZINC01675590