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IFLAB-ZINC04190117

 MMsINC code: MMs02026776
Type: Tautomer
Formula: C25H25FN4
SMILES:   Fc1ccc(N2CCN(CC2)C(c2c3c([nH]c2C)cccc3)c2cccnc2)cc1
InChI:   InChI=1/C25H25FN4/c1-18-24(22-6-2-3-7-23(22)28-18)25(19-5-4-12-27-17-19)30-15-13-29(14-16-30)21-10-8-20(26)9-11-21/h2-12,17,25,28H,13-16H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.501 g/mol  logS: -4.53495  SlogP: 5.01752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136072  Sterimol/B1: 2.24922  Sterimol/B2: 4.66372  Sterimol/B3: 6.81637
  Sterimol/B4: 7.24672  Sterimol/L: 17.3473 
 
 Surface and Volume Properties
  Accessible surface: 644.462  Positive charged surface: 402.997  Negative charged surface: 239.497  Volume: 393.375
  Hydrophobic surface: 591.329  Hydrophilic surface: 53.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02026775
IFLAB-ZINC04190117