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IBS-ZINC01867353

 MMsINC code: MMs01779166
Type: Neutral
Formula: C13H18N2
SMILES:   N(C(CCc1ccccc1)C)CCC#N
InChI:   InChI=1/C13H18N2/c1-12(15-11-5-10-14)8-9-13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-9,11H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -1.97512  SlogP: 2.51095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836179  Sterimol/B1: 2.39412  Sterimol/B2: 2.54567  Sterimol/B3: 4.15942
  Sterimol/B4: 6.16238  Sterimol/L: 15.6403 
 
 Surface and Volume Properties
  Accessible surface: 471.81  Positive charged surface: 305.68  Negative charged surface: 166.13  Volume: 229.125
  Hydrophobic surface: 361.041  Hydrophilic surface: 110.769
 
 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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Ions/Tautomers related molecules


MMs01779167
IBS-ZINC01867353