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PUBCHEM-ZINC06511819

 MMsINC code: MMs03776729
Type: Ionized
Formula: C26H37FN7O3+
SMILES:   Fc1ccc(cc1)C(N(C(=O)Cn1nc(nn1)-c1oc(cc1)C)CC[NH+](CC)CC)C(=O
)NC(C)(C)C
InChI:   InChI=1/C26H36FN7O3/c1-7-32(8-2)15-16-33(22(35)17-34-30-24(29-31-34)21-14-9-18(3)37-21)23(25(36)28-26(4,5)6)19-10-12-20(27)13-11-19/h9-14,23H,7-8,15-17H2,1-6H3,(H,28,36)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.626 g/mol  logS: -5.60755  SlogP: 2.15182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218472  Sterimol/B1: 2.33631  Sterimol/B2: 4.59477  Sterimol/B3: 5.83023
  Sterimol/B4: 9.1628  Sterimol/L: 17.5287 
 
 Surface and Volume Properties
  Accessible surface: 793.298  Positive charged surface: 482.062  Negative charged surface: 311.236  Volume: 505.25
  Hydrophobic surface: 604.094  Hydrophilic surface: 189.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03776728
PUBCHEM-ZINC06511819