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ENAMINE-ZINC03367674

 MMsINC code: MMs01399629
Type: Neutral
Formula: C24H26N4O3
SMILES:   O=C1N(CC(=O)Nc2c(cccc2CC)CC)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H26N4O3/c1-3-15-8-7-9-16(4-2)22(15)27-21(29)14-28-23(30)20(26-24(28)31)12-17-13-25-19-11-6-5-10-18(17)19/h5-11,13,20,25H,3-4,12,14H2,1-2H3,(H,26,31)(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.50157  SlogP: 3.39421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125955  Sterimol/B1: 2.46807  Sterimol/B2: 3.52568  Sterimol/B3: 5.8451
  Sterimol/B4: 8.69511  Sterimol/L: 17.5434 
 
 Surface and Volume Properties
  Accessible surface: 694.959  Positive charged surface: 426.828  Negative charged surface: 264.691  Volume: 403
  Hydrophobic surface: 493.931  Hydrophilic surface: 201.028
 
 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.