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COMGENEX-ZINC06774134

 MMsINC code: MMs01206149
Type: Neutral
Formula: C17H23FN4O
SMILES:   Fc1ccc(-n2ncc(C(=O)NCCN(C)C)c2CCC)cc1
InChI:   InChI=1/C17H23FN4O/c1-4-5-16-15(17(23)19-10-11-21(2)3)12-20-22(16)14-8-6-13(18)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.396 g/mol  logS: -2.90817  SlogP: 2.25527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456996  Sterimol/B1: 2.00624  Sterimol/B2: 2.46013  Sterimol/B3: 4.36813
  Sterimol/B4: 7.70045  Sterimol/L: 18.7758 
 
 Surface and Volume Properties
  Accessible surface: 598.247  Positive charged surface: 433.927  Negative charged surface: 164.32  Volume: 316
  Hydrophobic surface: 520.156  Hydrophilic surface: 78.091
 
 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


MMs01206150
COMGENEX-ZINC06774134