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IBS-ZINC02118550

 MMsINC code: MMs01789504
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)C
InChI:   InChI=1/C25H26N4O/c1-17-24-21(20-9-5-6-10-22(20)28-24)15-23(26-17)25(30)27-19-11-13-29(14-12-19)16-18-7-3-2-4-8-18/h2-10,15,19,28H,11-14,16H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -5.09393  SlogP: 4.68532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583351  Sterimol/B1: 2.1814  Sterimol/B2: 3.58941  Sterimol/B3: 5.44568
  Sterimol/B4: 8.22747  Sterimol/L: 20.8775 
 
 Surface and Volume Properties
  Accessible surface: 710.717  Positive charged surface: 448.194  Negative charged surface: 250.554  Volume: 400.125
  Hydrophobic surface: 636.376  Hydrophilic surface: 74.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs01789505
IBS-ZINC02118550