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ASINEX-ZINC01334463

 MMsINC code: MMs00238370
Type: Ionized
Formula: C26H30FN6O4+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+](Cc1cc2c(nc1O)cc1OCCOc1c2)CCO)C(C)
C
InChI:   InChI=1/C26H29FN6O4/c1-16(2)24(25-29-30-31-33(25)14-17-3-5-20(27)6-4-17)32(7-8-34)15-19-11-18-12-22-23(37-10-9-36-22)13-21(18)28-26(19)35/h3-6,11-13,16,24,34H,7-10,14-15H2,1-2H3,(H,28,35)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.562 g/mol  logS: -4.05479  SlogP: 2.2883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130592  Sterimol/B1: 2.48979  Sterimol/B2: 4.776  Sterimol/B3: 4.98142
  Sterimol/B4: 9.30621  Sterimol/L: 18.4616 
 
 Surface and Volume Properties
  Accessible surface: 727.374  Positive charged surface: 463.86  Negative charged surface: 226.239  Volume: 471.125
  Hydrophobic surface: 537.528  Hydrophilic surface: 189.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00238369
ASINEX-ZINC01334463