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ASINEX-ZINC04552732

 MMsINC code: MMs00351676
Type: Neutral
Formula: C20H32N2O4
SMILES:   O(C)c1cc(OC)ccc1CN1CCC(CC1)C(=O)NCCCOCC
InChI:   InChI=1/C20H32N2O4/c1-4-26-13-5-10-21-20(23)16-8-11-22(12-9-16)15-17-6-7-18(24-2)14-19(17)25-3/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.486 g/mol  logS: -2.51014  SlogP: 2.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066889  Sterimol/B1: 2.95548  Sterimol/B2: 4.55611  Sterimol/B3: 4.84825
  Sterimol/B4: 7.98516  Sterimol/L: 21.1166 
 
 Surface and Volume Properties
  Accessible surface: 707.562  Positive charged surface: 584.473  Negative charged surface: 123.089  Volume: 375.25
  Hydrophobic surface: 621.995  Hydrophilic surface: 85.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00351677
ASINEX-ZINC04552732