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ENAMINE-ZINC02635737

 MMsINC code: MMs01265444
Type: Neutral
Formula: C20H24FN3O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C20H24FN3O2/c1-3-24(4-2)14-13-22-19(25)15-7-11-18(12-8-15)23-20(26)16-5-9-17(21)10-6-16/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.429 g/mol  logS: -4.34829  SlogP: 3.1496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156858  Sterimol/B1: 2.35641  Sterimol/B2: 2.43995  Sterimol/B3: 4.2447
  Sterimol/B4: 6.21234  Sterimol/L: 21.9508 
 
 Surface and Volume Properties
  Accessible surface: 663.304  Positive charged surface: 404.126  Negative charged surface: 259.178  Volume: 351.25
  Hydrophobic surface: 537.314  Hydrophilic surface: 125.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01265445
ENAMINE-ZINC02635737