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CHEMDIV-ZINC05182665

 MMsINC code: MMs00994224
Type: Neutral
Formula: C20H26N2O4
SMILES:   o1c2c(c(C(=O)NC3CCCC3)c1C)c(CN1CCOCC1)c(O)cc2
InChI:   InChI=1/C20H26N2O4/c1-13-18(20(24)21-14-4-2-3-5-14)19-15(12-22-8-10-25-11-9-22)16(23)6-7-17(19)26-13/h6-7,14,23H,2-5,8-12H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -4.04663  SlogP: 3.21782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238145  Sterimol/B1: 2.21058  Sterimol/B2: 2.27236  Sterimol/B3: 6.3179
  Sterimol/B4: 9.76912  Sterimol/L: 13.0401 
 
 Surface and Volume Properties
  Accessible surface: 583.903  Positive charged surface: 428.275  Negative charged surface: 151.507  Volume: 346.875
  Hydrophobic surface: 497.353  Hydrophilic surface: 86.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00994225
CHEMDIV-ZINC05182665