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ASINEX-ZINC01350334

 MMsINC code: MMs00242728
Type: Neutral
Formula: C24H30N4O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C24H30N4O/c1-15(2)18-7-9-20(10-8-18)25-24(29)28-11-5-6-19(14-28)23-26-21-12-16(3)17(4)13-22(21)27-23/h7-10,12-13,15,19H,5-6,11,14H2,1-4H3,(H,25,29)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -6.28223  SlogP: 5.71464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404026  Sterimol/B1: 2.52773  Sterimol/B2: 2.55955  Sterimol/B3: 5.38282
  Sterimol/B4: 8.20579  Sterimol/L: 21.4586 
 
 Surface and Volume Properties
  Accessible surface: 711.039  Positive charged surface: 478.352  Negative charged surface: 232.687  Volume: 398.875
  Hydrophobic surface: 603.106  Hydrophilic surface: 107.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.