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CHEMBRIDGE-ZINC04834024

 MMsINC code: MMs00796035
Type: Ionized
Formula: C26H28N3O2+
SMILES:   o1c2c(cc(OC)c(c2)C[NH+]2CCN(CC2)c2ncccc2)c(-c2ccccc2)c1C
InChI:   InChI=1/C26H27N3O2/c1-19-26(20-8-4-3-5-9-20)22-17-23(30-2)21(16-24(22)31-19)18-28-12-14-29(15-13-28)25-10-6-7-11-27-25/h3-11,16-17H,12-15,18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.529 g/mol  logS: -6.39113  SlogP: 3.98332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768715  Sterimol/B1: 2.53597  Sterimol/B2: 3.37419  Sterimol/B3: 5.01408
  Sterimol/B4: 7.82528  Sterimol/L: 20.564 
 
 Surface and Volume Properties
  Accessible surface: 733.645  Positive charged surface: 529.954  Negative charged surface: 199.229  Volume: 422.125
  Hydrophobic surface: 679.747  Hydrophilic surface: 53.898
 
 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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Parent related molecule:


MMs00796034
CHEMBRIDGE-ZINC04834024