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PUBCHEM-ZINC04858235

 MMsINC code: MMs03179119
Type: Neutral
Formula: C20H27FN4O
SMILES:   Fc1cc2ncn(c2cc1)C1CCN(CC1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C20H27FN4O/c21-15-6-7-19-18(12-15)22-14-25(19)17-8-10-24(11-9-17)13-20(26)23-16-4-2-1-3-5-16/h6-7,12,14,16-17H,1-5,8-11,13H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.461 g/mol  logS: -4.08755  SlogP: 3.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508282  Sterimol/B1: 2.42342  Sterimol/B2: 3.04176  Sterimol/B3: 4.90757
  Sterimol/B4: 5.32154  Sterimol/L: 20.4344 
 
 Surface and Volume Properties
  Accessible surface: 631.28  Positive charged surface: 459.505  Negative charged surface: 171.775  Volume: 351.75
  Hydrophobic surface: 567.965  Hydrophilic surface: 63.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03179120
PUBCHEM-ZINC04858235