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ASINEX-ZINC04873737

 MMsINC code: MMs00391362
Type: Neutral
Formula: C21H25FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C)c1ccccc1OC
InChI:   InChI=1/C21H25FN6O/c1-26-11-13-27(14-12-26)20(18-5-3-4-6-19(18)29-2)21-23-24-25-28(21)15-16-7-9-17(22)10-8-16/h3-10,20H,11-15H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=127.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.47 g/mol  logS: -2.86063  SlogP: 2.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171603  Sterimol/B1: 4.21694  Sterimol/B2: 4.70619  Sterimol/B3: 4.72914
  Sterimol/B4: 6.74692  Sterimol/L: 16.1289 
 
 Surface and Volume Properties
  Accessible surface: 626.668  Positive charged surface: 435.393  Negative charged surface: 160.149  Volume: 375.75
  Hydrophobic surface: 588.477  Hydrophilic surface: 38.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00391363
ASINEX-ZINC04873737