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PUBCHEM-ZINC02017686

 MMsINC code: MMs02853413
Type: Ionized
Formula: C18H29N3O3+2
SMILES:   Oc1c(c2c([nH]c(C)c2C(OCC)=O)cc1C[NH+](C)C)C[NH+](C)C
InChI:   InChI=1/C18H27N3O3/c1-7-24-18(23)15-11(2)19-14-8-12(9-20(3)4)17(22)13(16(14)15)10-21(5)6/h8,19,22H,7,9-10H2,1-6H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -2.02928  SlogP: 0.18042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853066  Sterimol/B1: 2.35403  Sterimol/B2: 4.99552  Sterimol/B3: 5.1701
  Sterimol/B4: 6.71767  Sterimol/L: 16.0844 
 
 Surface and Volume Properties
  Accessible surface: 604.144  Positive charged surface: 508.671  Negative charged surface: 92.2288  Volume: 348.75
  Hydrophobic surface: 432.54  Hydrophilic surface: 171.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02853412
PUBCHEM-ZINC02017686