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PUBCHEM-ZINC06521176

 MMsINC code: MMs03779577
Type: Neutral
Formula: C19H31N3O4
SMILES:   O1C(N2C=C(C)C(=O)NC2=O)C(N2CC(CC(CC2)C)(C)C)CC1CO
InChI:   InChI=1/C19H31N3O4/c1-12-5-6-21(11-19(3,4)8-12)15-7-14(10-23)26-17(15)22-9-13(2)16(24)20-18(22)25/h9,12,14-15,17,23H,5-8,10-11H2,1-4H3,(H,20,24,25)/t12-,14-,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.474 g/mol  logS: -2.26802  SlogP: 1.676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223226  Sterimol/B1: 2.21553  Sterimol/B2: 3.94649  Sterimol/B3: 4.5917
  Sterimol/B4: 10.6988  Sterimol/L: 12.4696 
 
 Surface and Volume Properties
  Accessible surface: 594.405  Positive charged surface: 426.376  Negative charged surface: 168.03  Volume: 354.5
  Hydrophobic surface: 381.37  Hydrophilic surface: 213.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03779578
PUBCHEM-ZINC06521176