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NCID-ZINC05807668

 MMsINC code: MMs02497988
Type: Neutral
Formula: C14H23N3O4
SMILES:   O1C(CO)C(N(CC)CC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C14H23N3O4/c1-4-16(5-2)10-6-12(21-11(10)8-18)17-7-9(3)13(19)15-14(17)20/h7,10-12,18H,4-6,8H2,1-3H3,(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)=47.2849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -1.04776  SlogP: 0.2597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109667  Sterimol/B1: 2.4442  Sterimol/B2: 3.75243  Sterimol/B3: 5.79696
  Sterimol/B4: 6.11846  Sterimol/L: 14.5077 
 
 Surface and Volume Properties
  Accessible surface: 526.357  Positive charged surface: 356.887  Negative charged surface: 169.471  Volume: 282.125
  Hydrophobic surface: 318.382  Hydrophilic surface: 207.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02497989
NCID-ZINC05807668