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NIH-ZINC03958439

 MMsINC code: MMs02526248
Type: Ionized
Formula: C25H28FN6O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)Cc2nc3N(C)C(=O)NC(=O)c3n2CCc2ccccc2)cc1
InChI:   InChI=1/C25H27FN6O2/c1-29-23-22(24(33)28-25(29)34)32(12-11-18-5-3-2-4-6-18)21(27-23)17-30-13-15-31(16-14-30)20-9-7-19(26)8-10-20/h2-10H,11-17H2,1H3,(H,28,33,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.537 g/mol  logS: -4.46814  SlogP: 2.00237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529805  Sterimol/B1: 2.96855  Sterimol/B2: 3.76069  Sterimol/B3: 4.19949
  Sterimol/B4: 11.6381  Sterimol/L: 20.3951 
 
 Surface and Volume Properties
  Accessible surface: 744.338  Positive charged surface: 498.565  Negative charged surface: 245.773  Volume: 444.125
  Hydrophobic surface: 603.394  Hydrophilic surface: 140.944
 
 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: 0
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Parent related molecule:


MMs02526247
NIH-ZINC03958439