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CHEMDIV-ZINC04669150

 MMsINC code: MMs00940765
Type: Ionized
Formula: C23H28N5O+
SMILES:   O=C(NCCC[NH+]1CCN(CC1)C)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C23H27N5O/c1-27-12-14-28(15-13-27)11-5-10-25-23(29)20-16-22(18-6-4-9-24-17-18)26-21-8-3-2-7-19(20)21/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -3.37859  SlogP: 1.247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027377  Sterimol/B1: 3.33243  Sterimol/B2: 3.75746  Sterimol/B3: 5.71764
  Sterimol/B4: 8.5409  Sterimol/L: 18.1767 
 
 Surface and Volume Properties
  Accessible surface: 716.321  Positive charged surface: 542.18  Negative charged surface: 165.654  Volume: 398.875
  Hydrophobic surface: 611.769  Hydrophilic surface: 104.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00940764
CHEMDIV-ZINC04669150