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ASINEX-ZINC04230852

 MMsINC code: MMs00320312
Type: Neutral
Formula: C23H28FN5O2
SMILES:   Fc1ccc(cc1)C(N(CC1OCCC1)Cc1occc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C23H28FN5O2/c24-18-11-9-17(10-12-18)22(23-25-26-27-29(23)19-5-1-2-6-19)28(15-20-7-3-13-30-20)16-21-8-4-14-31-21/h3,7,9-13,19,21-22H,1-2,4-6,8,14-16H2/t21-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=98.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.508 g/mol  logS: -4.16603  SlogP: 4.7483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314618  Sterimol/B1: 2.35747  Sterimol/B2: 6.14535  Sterimol/B3: 7.22126
  Sterimol/B4: 8.91693  Sterimol/L: 14.8102 
 
 Surface and Volume Properties
  Accessible surface: 665.38  Positive charged surface: 423.008  Negative charged surface: 209.374  Volume: 404
  Hydrophobic surface: 634.709  Hydrophilic surface: 30.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00320313
ASINEX-ZINC04230852