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COMGENEX-ZINC00732559

 MMsINC code: MMs01125331
Type: Ionized
Formula: C26H28N3O+
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C([NH2+]CCc1ccccc1)CC
InChI:   InChI=1/C26H27N3O/c1-2-23(27-18-17-20-11-5-3-6-12-20)25-28-24-16-10-9-15-22(24)26(30)29(25)19-21-13-7-4-8-14-21/h3-16,23,27H,2,17-19H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.53 g/mol  logS: -5.95426  SlogP: 4.22367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152362  Sterimol/B1: 2.53383  Sterimol/B2: 3.71952  Sterimol/B3: 6.59159
  Sterimol/B4: 9.26363  Sterimol/L: 17.8914 
 
 Surface and Volume Properties
  Accessible surface: 710.337  Positive charged surface: 427.909  Negative charged surface: 282.429  Volume: 421.125
  Hydrophobic surface: 642.933  Hydrophilic surface: 67.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01125330
COMGENEX-ZINC00732559