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ASINEX-ZINC02854921

 MMsINC code: MMs00279421
Type: Neutral
Formula: C15H20FN3O2
SMILES:   Fc1ccc(NC(=O)C(=O)NCC2N(CCC2)CC)cc1
InChI:   InChI=1/C15H20FN3O2/c1-2-19-9-3-4-13(19)10-17-14(20)15(21)18-12-7-5-11(16)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,17,20)(H,18,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.342 g/mol  logS: -2.832  SlogP: 1.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484907  Sterimol/B1: 2.21528  Sterimol/B2: 3.37144  Sterimol/B3: 3.83171
  Sterimol/B4: 6.22813  Sterimol/L: 17.8636 
 
 Surface and Volume Properties
  Accessible surface: 554.13  Positive charged surface: 362.087  Negative charged surface: 192.043  Volume: 282.5
  Hydrophobic surface: 439.886  Hydrophilic surface: 114.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00279422
ASINEX-ZINC02854921