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CHEMDIV-ZINC06809334

 MMsINC code: MMs01036868
Type: Neutral
Formula: C19H25FN4O
SMILES:   Fc1cc2c3N=CN(CCCN(CCC)CCC)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C19H25FN4O/c1-3-8-23(9-4-2)10-5-11-24-13-21-17-15-12-14(20)6-7-16(15)22-18(17)19(24)25/h6-7,12-13,22H,3-5,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.434 g/mol  logS: -3.87716  SlogP: 3.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061268  Sterimol/B1: 2.49096  Sterimol/B2: 3.10283  Sterimol/B3: 4.54639
  Sterimol/B4: 8.22633  Sterimol/L: 18.3677 
 
 Surface and Volume Properties
  Accessible surface: 647.929  Positive charged surface: 435.007  Negative charged surface: 207.178  Volume: 339.375
  Hydrophobic surface: 501.123  Hydrophilic surface: 146.806
 
 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


MMs01036869
CHEMDIV-ZINC06809334