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ENAMINE-ZINC04871070

 MMsINC code: MMs01560840
Type: Neutral
Formula: C23H24N2O4
SMILES:   o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C23H24N2O4/c1-15-7-2-4-9-18(15)25-22(26)14-29-23(27)17-13-20(21-11-6-12-28-21)24-19-10-5-3-8-16(17)19/h3,5-6,8,10-13,15,18H,2,4,7,9,14H2,1H3,(H,25,26)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -6.16326  SlogP: 4.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390358  Sterimol/B1: 2.06748  Sterimol/B2: 5.14422  Sterimol/B3: 6.0188
  Sterimol/B4: 8.17984  Sterimol/L: 18.3592 
 
 Surface and Volume Properties
  Accessible surface: 690.384  Positive charged surface: 431.571  Negative charged surface: 253.412  Volume: 382.875
  Hydrophobic surface: 574.913  Hydrophilic surface: 115.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.