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PUBCHEM-ZINC06521217

 MMsINC code: MMs03779624
Type: Neutral
Formula: C18H29N3O4
SMILES:   O1C(N2C=C(C)C(=O)NC2=O)C(N2CCCCCCCC2)CC1CO
InChI:   InChI=1/C18H29N3O4/c1-13-11-21(18(24)19-16(13)23)17-15(10-14(12-22)25-17)20-8-6-4-2-3-5-7-9-20/h11,14-15,17,22H,2-10,12H2,1H3,(H,19,23,24)/t14-,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -2.3797  SlogP: 1.5741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1555  Sterimol/B1: 3.89148  Sterimol/B2: 3.92313  Sterimol/B3: 4.27772
  Sterimol/B4: 8.38125  Sterimol/L: 14.3141 
 
 Surface and Volume Properties
  Accessible surface: 575.867  Positive charged surface: 435.17  Negative charged surface: 140.697  Volume: 338.125
  Hydrophobic surface: 427.781  Hydrophilic surface: 148.086
 
 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


MMs03779625
PUBCHEM-ZINC06521217