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ENAMINE-ZINC05902021

 MMsINC code: MMs01644928
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(CC(=O)Nc1ccccc1-c1ccccc1)CC
InChI:   InChI=1/C25H24N4O2/c1-2-29(16-23-26-22-15-9-7-13-20(22)25(31)28-23)17-24(30)27-21-14-8-6-12-19(21)18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H,27,30)(H,26,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -6.83936  SlogP: 4.0876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671496  Sterimol/B1: 2.40817  Sterimol/B2: 3.60207  Sterimol/B3: 4.65605
  Sterimol/B4: 9.16333  Sterimol/L: 19.4273 
 
 Surface and Volume Properties
  Accessible surface: 696.977  Positive charged surface: 421.559  Negative charged surface: 271.972  Volume: 403
  Hydrophobic surface: 573.606  Hydrophilic surface: 123.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01644929
ENAMINE-ZINC05902021