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ASINEX-ZINC01343674

 MMsINC code: MMs00241043
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2c(cccc2C)CC)ccc1
InChI:   InChI=1/C23H27N3O3/c1-4-17-9-5-8-15(2)21(17)25-22(28)20-12-7-13-26(20)23(29)24-19-11-6-10-18(14-19)16(3)27/h5-6,8-11,14,20H,4,7,12-13H2,1-3H3,(H,24,29)(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.01944  SlogP: 4.39499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145422  Sterimol/B1: 2.54834  Sterimol/B2: 3.25153  Sterimol/B3: 6.90196
  Sterimol/B4: 9.37887  Sterimol/L: 14.9668 
 
 Surface and Volume Properties
  Accessible surface: 668.096  Positive charged surface: 426.346  Negative charged surface: 241.75  Volume: 388.5
  Hydrophobic surface: 572.714  Hydrophilic surface: 95.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.