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CHEMDIV-ZINC02501318

 MMsINC code: MMs00882479
Type: Neutral
Formula: C20H23N4+
SMILES:   [NH+]1(CCN(CC1)c1nnc(c2c1cccc2)-c1ccc(cc1)C)C
InChI:   InChI=1/C20H22N4/c1-15-7-9-16(10-8-15)19-17-5-3-4-6-18(17)20(22-21-19)24-13-11-23(2)12-14-24/h3-10H,11-14H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=131.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -5.12755  SlogP: 1.93992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541545  Sterimol/B1: 3.27315  Sterimol/B2: 3.53821  Sterimol/B3: 3.64131
  Sterimol/B4: 6.55152  Sterimol/L: 18.1506 
 
 Surface and Volume Properties
  Accessible surface: 598.922  Positive charged surface: 416.964  Negative charged surface: 172.079  Volume: 333.375
  Hydrophobic surface: 504.478  Hydrophilic surface: 94.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00882480
CHEMDIV-ZINC02501318