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CHEMDIV-ZINC07000456

 MMsINC code: MMs01069319
Type: Neutral
Formula: C23H25FN4O3
SMILES:   Fc1ccc(-n2ncc(C(=O)Nc3cc(OC)cc(OC)c3)c2C2CCNCC2)cc1
InChI:   InChI=1/C23H25FN4O3/c1-30-19-11-17(12-20(13-19)31-2)27-23(29)21-14-26-28(18-5-3-16(24)4-6-18)22(21)15-7-9-25-10-8-15/h3-6,11-15,25H,7-10H2,1-2H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=136.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.476 g/mol  logS: -4.28635  SlogP: 3.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555938  Sterimol/B1: 2.10136  Sterimol/B2: 3.23455  Sterimol/B3: 5.56591
  Sterimol/B4: 7.24807  Sterimol/L: 19.579 
 
 Surface and Volume Properties
  Accessible surface: 693.766  Positive charged surface: 497.773  Negative charged surface: 195.993  Volume: 395.875
  Hydrophobic surface: 608.013  Hydrophilic surface: 85.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01069320
CHEMDIV-ZINC07000456