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NIH-ZINC06530532

 MMsINC code: MMs02539089
Type: Neutral
Formula: C26H29FN4O3
SMILES:   Fc1ccc(N2CCN(CC2)C(CNC(=O)c2cc(OC)c(OC)cc2)c2cccnc2)cc1
InChI:   InChI=1/C26H29FN4O3/c1-33-24-10-5-19(16-25(24)34-2)26(32)29-18-23(20-4-3-11-28-17-20)31-14-12-30(13-15-31)22-8-6-21(27)7-9-22/h3-11,16-17,23H,12-15,18H2,1-2H3,(H,29,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.541 g/mol  logS: -4.20499  SlogP: 3.6267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125574  Sterimol/B1: 2.7144  Sterimol/B2: 4.69724  Sterimol/B3: 6.0088
  Sterimol/B4: 10.1995  Sterimol/L: 16.0922 
 
 Surface and Volume Properties
  Accessible surface: 763.185  Positive charged surface: 545.565  Negative charged surface: 217.621  Volume: 440.625
  Hydrophobic surface: 678.08  Hydrophilic surface: 85.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02539090
NIH-ZINC06530532