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PUBCHEM-ZINC06521306

 MMsINC code: MMs03779700
Type: Neutral
Formula: C14H21N3O5
SMILES:   O1C(CO)C(N2CCOCC2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C14H21N3O5/c1-9-7-17(14(20)15-13(9)19)12-6-10(11(8-18)22-12)16-2-4-21-5-3-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -0.68482  SlogP: -0.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142707  Sterimol/B1: 2.72061  Sterimol/B2: 2.83633  Sterimol/B3: 4.85053
  Sterimol/B4: 7.3105  Sterimol/L: 14.1695 
 
 Surface and Volume Properties
  Accessible surface: 524.4  Positive charged surface: 389.304  Negative charged surface: 135.096  Volume: 279.875
  Hydrophobic surface: 346.949  Hydrophilic surface: 177.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03779701
PUBCHEM-ZINC06521306