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IFLAB-ZINC04315366

 MMsINC code: MMs02039509
Type: Neutral
Formula: C21H23FN4O
SMILES:   Fc1ccc(cc1)CNC(=O)CN1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H23FN4O/c22-17-9-7-15(8-10-17)12-23-20(27)14-26-11-3-4-16(13-26)21-24-18-5-1-2-6-19(18)25-21/h1-2,5-10,16H,3-4,11-14H2,(H,23,27)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.44 g/mol  logS: -4.23171  SlogP: 3.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444599  Sterimol/B1: 2.8233  Sterimol/B2: 2.84115  Sterimol/B3: 4.49019
  Sterimol/B4: 7.04316  Sterimol/L: 20.6894 
 
 Surface and Volume Properties
  Accessible surface: 665.769  Positive charged surface: 421.755  Negative charged surface: 244.015  Volume: 355.25
  Hydrophobic surface: 580.153  Hydrophilic surface: 85.616
 
 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


MMs02039510
IFLAB-ZINC04315366