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IFLAB-ZINC04315351

 MMsINC code: MMs02039487
Type: Neutral
Formula: C20H21FN4O
SMILES:   Fc1ccccc1NC(=O)CN1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H21FN4O/c21-15-7-1-2-8-16(15)22-19(26)13-25-11-5-6-14(12-25)20-23-17-9-3-4-10-18(17)24-20/h1-4,7-10,14H,5-6,11-13H2,(H,22,26)(H,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.413 g/mol  logS: -4.28767  SlogP: 3.5201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498161  Sterimol/B1: 2.64149  Sterimol/B2: 3.04057  Sterimol/B3: 4.48045
  Sterimol/B4: 5.76179  Sterimol/L: 20.2133 
 
 Surface and Volume Properties
  Accessible surface: 624.297  Positive charged surface: 394.373  Negative charged surface: 229.924  Volume: 334
  Hydrophobic surface: 549.813  Hydrophilic surface: 74.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02039488
IFLAB-ZINC04315351