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PUBCHEM-ZINC06379924

 MMsINC code: MMs03693298
Type: Neutral
Formula: C14H23N3O4
SMILES:   O1C(N2C=C(C)C(=O)NC2=O)C(NCCCC)CC1CO
InChI:   InChI=1/C14H23N3O4/c1-3-4-5-15-11-6-10(8-18)21-13(11)17-7-9(2)12(19)16-14(17)20/h7,10-11,13,15,18H,3-6,8H2,1-2H3,(H,16,19,20)/t10-,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -1.30659  SlogP: 0.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129744  Sterimol/B1: 3.35735  Sterimol/B2: 3.97895  Sterimol/B3: 6.04662
  Sterimol/B4: 6.87644  Sterimol/L: 13.5855 
 
 Surface and Volume Properties
  Accessible surface: 558.367  Positive charged surface: 405.777  Negative charged surface: 152.59  Volume: 284.5
  Hydrophobic surface: 361.46  Hydrophilic surface: 196.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03693299
PUBCHEM-ZINC06379924