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PUBCHEM-ZINC02016834

 MMsINC code: MMs02852729
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1c2c(cccc2C)c(c1)C1N(CCC1)C
InChI:   InChI=1/C14H18N2/c1-10-5-3-6-11-12(9-15-14(10)11)13-7-4-8-16(13)2/h3,5-6,9,13,15H,4,7-8H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.25908  SlogP: 3.33852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113937  Sterimol/B1: 2.72297  Sterimol/B2: 3.54506  Sterimol/B3: 4.28146
  Sterimol/B4: 5.82898  Sterimol/L: 12.9067 
 
 Surface and Volume Properties
  Accessible surface: 445.794  Positive charged surface: 320.335  Negative charged surface: 121.145  Volume: 230.875
  Hydrophobic surface: 409.02  Hydrophilic surface: 36.774
 
 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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Ions/Tautomers related molecules


MMs02852730
PUBCHEM-ZINC02016834