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ASINEX-ZINC04385727

 MMsINC code: MMs00330360
Type: Neutral
Formula: C23H24N2O3
SMILES:   O1CCCC1CN(C(=O)c1cc(ccc1)C)CC1=Cc2c(NC1=O)cccc2
InChI:   InChI=1/C23H24N2O3/c1-16-6-4-8-18(12-16)23(27)25(15-20-9-5-11-28-20)14-19-13-17-7-2-3-10-21(17)24-22(19)26/h2-4,6-8,10,12-13,20H,5,9,11,14-15H2,1H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -5.2282  SlogP: 3.65192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187165  Sterimol/B1: 1.99002  Sterimol/B2: 2.39951  Sterimol/B3: 7.13576
  Sterimol/B4: 7.51608  Sterimol/L: 15.3673 
 
 Surface and Volume Properties
  Accessible surface: 619.067  Positive charged surface: 410.637  Negative charged surface: 208.43  Volume: 370
  Hydrophobic surface: 536.368  Hydrophilic surface: 82.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.