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PUBCHEM-ZINC06521171

 MMsINC code: MMs03779567
Type: Neutral
Formula: C14H21N3O4
SMILES:   O1C(N2C=C(C)C(=O)NC2=O)C(N2CCCC2)CC1CO
InChI:   InChI=1/C14H21N3O4/c1-9-7-17(14(20)15-12(9)19)13-11(6-10(8-18)21-13)16-4-2-3-5-16/h7,10-11,13,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -0.94572  SlogP: 0.0137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163519  Sterimol/B1: 2.25708  Sterimol/B2: 4.68701  Sterimol/B3: 4.84191
  Sterimol/B4: 6.88904  Sterimol/L: 12.9009 
 
 Surface and Volume Properties
  Accessible surface: 511.1  Positive charged surface: 372.783  Negative charged surface: 138.318  Volume: 276.375
  Hydrophobic surface: 343.8  Hydrophilic surface: 167.3
 
 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


MMs03779568
PUBCHEM-ZINC06521171