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ASINEX-ZINC02326460

 MMsINC code: MMs00269072
Type: Neutral
Formula: C24H26N4O2
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2C)N2CCN(CC2)Cc2ccccc2)C1
InChI:   InChI=1/C24H26N4O2/c1-17-23-20(14-19(15-21(23)29)22-8-5-13-30-22)26-24(25-17)28-11-9-27(10-12-28)16-18-6-3-2-4-7-18/h2-8,13,19H,9-12,14-16H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.92403  SlogP: 3.87929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565959  Sterimol/B1: 2.13351  Sterimol/B2: 3.19018  Sterimol/B3: 4.79187
  Sterimol/B4: 9.60063  Sterimol/L: 18.4176 
 
 Surface and Volume Properties
  Accessible surface: 695.27  Positive charged surface: 467.436  Negative charged surface: 227.834  Volume: 392.375
  Hydrophobic surface: 627.009  Hydrophilic surface: 68.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00269073
ASINEX-ZINC02326460