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CHEMDIV-ZINC03039319

 MMsINC code: MMs00906658
Type: Ionized
Formula: C22H25N4O+
SMILES:   O=C(NCCC[NH+]1CCCC1)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C22H24N4O/c27-22(24-12-7-15-26-13-5-6-14-26)18-16-21(20-10-3-4-11-23-20)25-19-9-2-1-8-17(18)19/h1-4,8-11,16H,5-7,12-15H2,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -3.85304  SlogP: 2.0954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321375  Sterimol/B1: 2.56746  Sterimol/B2: 3.12927  Sterimol/B3: 4.12427
  Sterimol/B4: 11.6152  Sterimol/L: 17.4875 
 
 Surface and Volume Properties
  Accessible surface: 666.679  Positive charged surface: 477.075  Negative charged surface: 184.701  Volume: 369.625
  Hydrophobic surface: 563.887  Hydrophilic surface: 102.792
 
 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:


MMs00906657
CHEMDIV-ZINC03039319