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ENAMINE-ZINC02651423

 MMsINC code: MMs01275673
Type: Neutral
Formula: C23H24N4O3
SMILES:   O=C1N(CC(=O)Nc2c(cccc2C)CC)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H24N4O3/c1-3-15-8-6-7-14(2)21(15)26-20(28)13-27-22(29)19(25-23(27)30)11-16-12-24-18-10-5-4-9-17(16)18/h4-10,12,19,24H,3,11,13H2,1-2H3,(H,25,30)(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.98635  SlogP: 3.14026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100109  Sterimol/B1: 2.56865  Sterimol/B2: 2.78789  Sterimol/B3: 5.84386
  Sterimol/B4: 7.52074  Sterimol/L: 17.2067 
 
 Surface and Volume Properties
  Accessible surface: 658.559  Positive charged surface: 401.199  Negative charged surface: 254.287  Volume: 388.875
  Hydrophobic surface: 485.229  Hydrophilic surface: 173.33
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.