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NCID-ZINC01691226

 MMsINC code: MMs02323375
Type: Neutral
Formula: C18H17N3
SMILES:   N#CCCC1(C=C(c2c1cccc2)CCC#N)CCC#N
InChI:   InChI=1/C18H17N3/c19-11-3-6-15-14-18(9-4-12-20,10-5-13-21)17-8-2-1-7-16(15)17/h1-2,7-8,14H,3-6,9-10H2

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Potential Energy
Epot(MMFF94)=50.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.355 g/mol  logS: -3.18362  SlogP: 4.23275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.563645  Sterimol/B1: 2.41656  Sterimol/B2: 2.66982  Sterimol/B3: 7.68283
  Sterimol/B4: 8.80403  Sterimol/L: 13.7729 
 
 Surface and Volume Properties
  Accessible surface: 526.113  Positive charged surface: 313.013  Negative charged surface: 213.1  Volume: 290.5
  Hydrophobic surface: 281.693  Hydrophilic surface: 244.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.