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KEYORGANICS-ZINC01395419

 MMsINC code: MMs02102748
Type: Tautomer
Formula: C25H24FN3
SMILES:   Fc1ccc(cc1)CN1CCC(CC1)c1[nH]nc(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H24FN3/c26-21-10-8-18(9-11-21)17-29-14-12-20(13-15-29)24-16-25(28-27-24)23-7-3-5-19-4-1-2-6-22(19)23/h1-11,16,20H,12-15,17H2,(H,27,28)

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Potential Energy
Epot(MMFF94)=88.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.486 g/mol  logS: -6.66964  SlogP: 6.015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430404  Sterimol/B1: 3.14315  Sterimol/B2: 3.67747  Sterimol/B3: 4.30928
  Sterimol/B4: 6.79246  Sterimol/L: 19.9289 
 
 Surface and Volume Properties
  Accessible surface: 676.875  Positive charged surface: 408.544  Negative charged surface: 255.852  Volume: 382.375
  Hydrophobic surface: 627.594  Hydrophilic surface: 49.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02102747
KEYORGANICS-ZINC01395419