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CHEMDIV-ZINC03044841

 MMsINC code: MMs00907403
Type: Ionized
Formula: C23H29N4O+
SMILES:   O=C(NCCC[NH+](CCCC)C)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C23H28N4O/c1-3-4-14-27(2)15-8-13-25-23(28)20-16-22(18-9-7-12-24-17-18)26-21-11-6-5-10-19(20)21/h5-7,9-12,16-17H,3-4,8,13-15H2,1-2H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -4.37606  SlogP: 2.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342174  Sterimol/B1: 2.38954  Sterimol/B2: 5.31498  Sterimol/B3: 6.05722
  Sterimol/B4: 8.15989  Sterimol/L: 19.3351 
 
 Surface and Volume Properties
  Accessible surface: 727.198  Positive charged surface: 528.422  Negative charged surface: 190.897  Volume: 394.875
  Hydrophobic surface: 590.848  Hydrophilic surface: 136.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00907402
CHEMDIV-ZINC03044841