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PUBCHEM-ZINC06511819

 MMsINC code: MMs03776728
Type: Neutral
Formula: C26H36FN7O3
SMILES:   Fc1ccc(cc1)C(N(C(=O)Cn1nc(nn1)-c1oc(cc1)C)CCN(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)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.618 g/mol  logS: -5.63194  SlogP: 3.56892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110333  Sterimol/B1: 3.07229  Sterimol/B2: 3.1731  Sterimol/B3: 6.11078
  Sterimol/B4: 10.6578  Sterimol/L: 19.7944 
 
 Surface and Volume Properties
  Accessible surface: 836.453  Positive charged surface: 507.216  Negative charged surface: 329.236  Volume: 499.375
  Hydrophobic surface: 641.307  Hydrophilic surface: 195.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03776729
PUBCHEM-ZINC06511819