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ASINEX-ZINC01343588

 MMsINC code: MMs00240995
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2ccc(cc2C)C)ccc1
InChI:   InChI=1/C22H25N3O3/c1-14-9-10-19(15(2)12-14)24-21(27)20-8-5-11-25(20)22(28)23-18-7-4-6-17(13-18)16(3)26/h4,6-7,9-10,12-13,20H,5,8,11H2,1-3H3,(H,23,28)(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.81767  SlogP: 4.14104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472818  Sterimol/B1: 2.49717  Sterimol/B2: 2.50267  Sterimol/B3: 4.90309
  Sterimol/B4: 10.4812  Sterimol/L: 16.6046 
 
 Surface and Volume Properties
  Accessible surface: 675.001  Positive charged surface: 420.068  Negative charged surface: 254.933  Volume: 374.125
  Hydrophobic surface: 582.145  Hydrophilic surface: 92.856
 
 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.