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CHEMDIV-ZINC06803916

 MMsINC code: MMs01031083
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)Cn2ncc3c2-c2cc(ccc2OC3)C)cc1
InChI:   InChI=1/C23H23FN4O2/c1-16-2-7-21-20(12-16)23-17(15-30-21)13-25-28(23)14-22(29)27-10-8-26(9-11-27)19-5-3-18(24)4-6-19/h2-7,12-13H,8-11,14-15H2,1H3

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Potential Energy
Epot(MMFF94)=172.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -4.98896  SlogP: 3.77162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785509  Sterimol/B1: 2.9567  Sterimol/B2: 3.20423  Sterimol/B3: 4.1246
  Sterimol/B4: 7.87294  Sterimol/L: 17.6136 
 
 Surface and Volume Properties
  Accessible surface: 634.985  Positive charged surface: 419.603  Negative charged surface: 215.383  Volume: 379.625
  Hydrophobic surface: 552.18  Hydrophilic surface: 82.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.