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PUBCHEM-ZINC06455033

 MMsINC code: MMs03742625
Type: Neutral
Formula: C20H16N3O+
SMILES:   o1cccc1-c1[n+]2c([nH]c3c2cccc3)c(c2c1CCCC2)C#N
InChI:   InChI=1/C20H15N3O/c21-12-15-13-6-1-2-7-14(13)19(18-10-5-11-24-18)23-17-9-4-3-8-16(17)22-20(15)23/h3-5,8-11H,1-2,6-7H2/p+1

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Potential Energy
Epot(MMFF94)=86.8884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.368 g/mol  logS: -7.27473  SlogP: 3.91702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432185  Sterimol/B1: 3.10675  Sterimol/B2: 3.12854  Sterimol/B3: 5.54751
  Sterimol/B4: 7.42745  Sterimol/L: 14.2147 
 
 Surface and Volume Properties
  Accessible surface: 518.853  Positive charged surface: 313.022  Negative charged surface: 205.831  Volume: 300.875
  Hydrophobic surface: 396.924  Hydrophilic surface: 121.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.