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ASINEX-ZINC04968387

 MMsINC code: MMs00417352
Type: Neutral
Formula: C23H27FN6
SMILES:   Fc1cc(ccc1)C(N1CC2N(CCC2)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H27FN6/c24-20-9-4-8-19(16-20)22(29-15-14-28-12-5-10-21(28)17-29)23-25-26-27-30(23)13-11-18-6-2-1-3-7-18/h1-4,6-9,16,21-22H,5,10-15,17H2/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.509 g/mol  logS: -3.4241  SlogP: 3.28617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197068  Sterimol/B1: 3.10311  Sterimol/B2: 4.5058  Sterimol/B3: 7.25576
  Sterimol/B4: 9.30002  Sterimol/L: 15.3654 
 
 Surface and Volume Properties
  Accessible surface: 668.09  Positive charged surface: 398.73  Negative charged surface: 236.514  Volume: 394.875
  Hydrophobic surface: 631.01  Hydrophilic surface: 37.08
 
 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: 1
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Ions/Tautomers related molecules


MMs00417354
ASINEX-ZINC04968387


MMs00417353
ASINEX-ZINC04968387