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CHEMDIV-ZINC06772305

 MMsINC code: MMs01019917
Type: Ionized
Formula: C23H27N4O+
SMILES:   O=C(NCCC[NH+]1CCc2c(C1)cccc2)c1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C23H26N4O/c1-18-16-22(27(25-18)21-10-3-2-4-11-21)23(28)24-13-7-14-26-15-12-19-8-5-6-9-20(19)17-26/h2-6,8-11,16H,7,12-15,17H2,1H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -4.17827  SlogP: 2.20819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544914  Sterimol/B1: 2.19614  Sterimol/B2: 3.41007  Sterimol/B3: 4.56143
  Sterimol/B4: 9.6987  Sterimol/L: 19.5359 
 
 Surface and Volume Properties
  Accessible surface: 701.204  Positive charged surface: 456.954  Negative charged surface: 244.25  Volume: 387.125
  Hydrophobic surface: 630.439  Hydrophilic surface: 70.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01019916
CHEMDIV-ZINC06772305