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CHEMBRIDGE-ZINC02298354

 MMsINC code: MMs00706511
Type: Neutral
Formula: C26H23N2+
SMILES:   [nH+]1c2c(n(C(C)c3ccccc3)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C26H22N2/c1-19(20-10-3-2-4-11-20)28-25-17-8-7-16-24(25)27-26(28)18-22-14-9-13-21-12-5-6-15-23(21)22/h2-17,19H,18H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.484 g/mol  logS: -7.28194  SlogP: 5.90417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320846  Sterimol/B1: 2.98383  Sterimol/B2: 6.22776  Sterimol/B3: 6.40894
  Sterimol/B4: 6.52771  Sterimol/L: 13.2274 
 
 Surface and Volume Properties
  Accessible surface: 610.501  Positive charged surface: 363.909  Negative charged surface: 239.787  Volume: 384.625
  Hydrophobic surface: 568.421  Hydrophilic surface: 42.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00706512
CHEMBRIDGE-ZINC02298354