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IBS-ZINC01454661

 MMsINC code: MMs01769206
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CC(=O)N\N=C/1\c2c(N(C(C)C)C\1=O)cccc2)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C23H27N3O3/c1-14(2)17-11-10-16(5)12-20(17)29-13-21(27)24-25-22-18-8-6-7-9-19(18)26(15(3)4)23(22)28/h6-12,14-15H,13H2,1-5H3,(H,24,27)/b25-22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -6.47796  SlogP: 3.77272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269085  Sterimol/B1: 1.969  Sterimol/B2: 3.62227  Sterimol/B3: 3.62746
  Sterimol/B4: 9.98816  Sterimol/L: 18.246 
 
 Surface and Volume Properties
  Accessible surface: 721.766  Positive charged surface: 455.377  Negative charged surface: 266.389  Volume: 394.875
  Hydrophobic surface: 553.05  Hydrophilic surface: 168.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.