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ASINEX-ZINC04230853

 MMsINC code: MMs00320315
Type: Ionized
Formula: C23H29FN5O2+
SMILES:   Fc1ccc(cc1)C([NH+](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/p+1/t21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=43.5067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.516 g/mol  logS: -4.14164  SlogP: 3.3312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162677  Sterimol/B1: 2.097  Sterimol/B2: 3.52671  Sterimol/B3: 5.98178
  Sterimol/B4: 10.9848  Sterimol/L: 15.7795 
 
 Surface and Volume Properties
  Accessible surface: 653.208  Positive charged surface: 424.603  Negative charged surface: 196.647  Volume: 411.125
  Hydrophobic surface: 621.889  Hydrophilic surface: 31.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00320314
ASINEX-ZINC04230853