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ASINEX-ZINC00880366

 MMsINC code: MMs00205647
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cc(OC)cc2)C(=O)Nc1ccccc1
InChI:   InChI=1/C23H25N3O4/c1-29-19-10-9-16-12-17(22(27)25-21(16)13-19)14-26(15-20-8-5-11-30-20)23(28)24-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,28)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.70184  SlogP: 3.7438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731528  Sterimol/B1: 3.24064  Sterimol/B2: 4.65663  Sterimol/B3: 6.37545
  Sterimol/B4: 6.92496  Sterimol/L: 18.0841 
 
 Surface and Volume Properties
  Accessible surface: 687.418  Positive charged surface: 484.648  Negative charged surface: 202.769  Volume: 391.125
  Hydrophobic surface: 596.239  Hydrophilic surface: 91.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.