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CHEMDIV-ZINC07000349

 MMsINC code: MMs01069238
Type: Ionized
Formula: C23H26FN4O+
SMILES:   Fc1ccc(NC(=O)c2cnn(c2C2CC[NH2+]CC2)-c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C23H25FN4O/c1-15-3-8-20(13-16(15)2)28-22(17-9-11-25-12-10-17)21(14-26-28)23(29)27-19-6-4-18(24)5-7-19/h3-8,13-14,17,25H,9-12H2,1-2H3,(H,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -5.10904  SlogP: 3.32134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546125  Sterimol/B1: 2.44355  Sterimol/B2: 4.67143  Sterimol/B3: 5.10363
  Sterimol/B4: 5.7165  Sterimol/L: 19.2113 
 
 Surface and Volume Properties
  Accessible surface: 668.806  Positive charged surface: 437.222  Negative charged surface: 231.584  Volume: 387.75
  Hydrophobic surface: 601.554  Hydrophilic surface: 67.252
 
 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:


MMs01069237
CHEMDIV-ZINC07000349