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PUBCHEM-ZINC02529457

 MMsINC code: MMs02894051
Type: Neutral
Formula: C24H21N2O+
SMILES:   O=C(C[n+]1ccc(nc1)-c1ccc(cc1C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H21N2O/c1-17-10-11-20(18(2)14-17)23-12-13-26(16-25-23)15-24(27)22-9-5-7-19-6-3-4-8-21(19)22/h3-14,16H,15H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=114.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.445 g/mol  logS: -7.47751  SlogP: 4.95544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356203  Sterimol/B1: 3.72481  Sterimol/B2: 3.9416  Sterimol/B3: 3.96387
  Sterimol/B4: 5.82565  Sterimol/L: 19.5663 
 
 Surface and Volume Properties
  Accessible surface: 644.997  Positive charged surface: 387.26  Negative charged surface: 242.669  Volume: 362.375
  Hydrophobic surface: 586.76  Hydrophilic surface: 58.237
 
 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: no related molecules available.