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CHEMDIV-ZINC06911067

 MMsINC code: MMs01059870
Type: Neutral
Formula: C25H31FN4O
SMILES:   Fc1ccc(N2CCN(CC2)CCCNC(=O)c2cc3c(n(C)c(C)c3C)cc2)cc1
InChI:   InChI=1/C25H31FN4O/c1-18-19(2)28(3)24-10-5-20(17-23(18)24)25(31)27-11-4-12-29-13-15-30(16-14-29)22-8-6-21(26)7-9-22/h5-10,17H,4,11-16H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.548 g/mol  logS: -4.45401  SlogP: 4.23554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172148  Sterimol/B1: 2.60294  Sterimol/B2: 3.09764  Sterimol/B3: 3.83568
  Sterimol/B4: 6.89476  Sterimol/L: 23.888 
 
 Surface and Volume Properties
  Accessible surface: 757.363  Positive charged surface: 514.42  Negative charged surface: 237.138  Volume: 424.75
  Hydrophobic surface: 692.866  Hydrophilic surface: 64.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01059871
CHEMDIV-ZINC06911067