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PUBCHEM-ZINC06521172

 MMsINC code: MMs03779569
Type: Neutral
Formula: C15H23N3O4
SMILES:   O1C(N2C=C(C)C(=O)NC2=O)C(N2CCCCC2)CC1CO
InChI:   InChI=1/C15H23N3O4/c1-10-8-18(15(21)16-13(10)20)14-12(7-11(9-19)22-14)17-5-3-2-4-6-17/h8,11-12,14,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -1.14749  SlogP: 0.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175189  Sterimol/B1: 2.36253  Sterimol/B2: 4.68893  Sterimol/B3: 5.91014
  Sterimol/B4: 6.89689  Sterimol/L: 12.6107 
 
 Surface and Volume Properties
  Accessible surface: 529.463  Positive charged surface: 389.789  Negative charged surface: 139.674  Volume: 289.875
  Hydrophobic surface: 365.732  Hydrophilic surface: 163.731
 
 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


MMs03779570
PUBCHEM-ZINC06521172