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CHEMDIV-ZINC07000456

 MMsINC code: MMs01069320
Type: Ionized
Formula: C23H26FN4O3+
SMILES:   Fc1ccc(-n2ncc(C(=O)Nc3cc(OC)cc(OC)c3)c2C2CC[NH2+]CC2)cc1
InChI:   InChI=1/C23H25FN4O3/c1-30-19-11-17(12-20(13-19)31-2)27-23(29)21-14-26-28(18-5-3-16(24)4-6-18)22(21)15-7-9-25-10-8-15/h3-6,11-15,25H,7-10H2,1-2H3,(H,27,29)/p+1

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Potential Energy
Epot(MMFF94)=77.8076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.484 g/mol  logS: -4.26196  SlogP: 2.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474446  Sterimol/B1: 3.35932  Sterimol/B2: 3.54596  Sterimol/B3: 3.60099
  Sterimol/B4: 7.49543  Sterimol/L: 19.1552 
 
 Surface and Volume Properties
  Accessible surface: 701.829  Positive charged surface: 514.922  Negative charged surface: 186.906  Volume: 406.375
  Hydrophobic surface: 615.479  Hydrophilic surface: 86.35
 
 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:


MMs01069319
CHEMDIV-ZINC07000456