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AURORAFEINCHEMIE-ZINC04061999

 MMsINC code: MMs00464940
Type: Neutral
Formula: C24H32N2O4
SMILES:   o1cccc1CNC(=O)CN1CCC2(O)C(CCCC2)C1c1ccccc1OCC
InChI:   InChI=1/C24H32N2O4/c1-2-29-21-11-4-3-9-19(21)23-20-10-5-6-12-24(20,28)13-14-26(23)17-22(27)25-16-18-8-7-15-30-18/h3-4,7-9,11,15,20,23,28H,2,5-6,10,12-14,16-17H2,1H3,(H,25,27)/t20-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -4.81973  SlogP: 4.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226255  Sterimol/B1: 2.1272  Sterimol/B2: 3.98655  Sterimol/B3: 7.34407
  Sterimol/B4: 8.66732  Sterimol/L: 16.5811 
 
 Surface and Volume Properties
  Accessible surface: 669.347  Positive charged surface: 454.008  Negative charged surface: 215.338  Volume: 409.875
  Hydrophobic surface: 566.198  Hydrophilic surface: 103.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00464941
AURORAFEINCHEMIE-ZINC04061999