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ASINEX-ZINC04849606

 MMsINC code: MMs00379988
Type: Neutral
Formula: C20H30N4O5
SMILES:   O1CCCC1CNC(=O)CN(C(=O)CCC(=O)Nc1nccc(c1)C)CCOC
InChI:   InChI=1/C20H30N4O5/c1-15-7-8-21-17(12-15)23-18(25)5-6-20(27)24(9-11-28-2)14-19(26)22-13-16-4-3-10-29-16/h7-8,12,16H,3-6,9-11,13-14H2,1-2H3,(H,22,26)(H,21,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.483 g/mol  logS: -1.95466  SlogP: 0.87892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356244  Sterimol/B1: 2.75341  Sterimol/B2: 3.04554  Sterimol/B3: 4.09695
  Sterimol/B4: 10.3862  Sterimol/L: 22.5394 
 
 Surface and Volume Properties
  Accessible surface: 758.48  Positive charged surface: 602.138  Negative charged surface: 156.342  Volume: 397.25
  Hydrophobic surface: 618.3  Hydrophilic surface: 140.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.