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PUBCHEM-ZINC05394169

 MMsINC code: MMs03256728
Type: Ionized
Formula: C19H31N3O2+2
SMILES:   O(C(=O)c1c2n(CC[NH+](C)C)c(C)c(c2ccc1)C)CC[NH+](C)C
InChI:   InChI=1/C19H29N3O2/c1-14-15(2)22(11-10-20(3)4)18-16(14)8-7-9-17(18)19(23)24-13-12-21(5)6/h7-9H,10-13H2,1-6H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.476 g/mol  logS: -2.17138  SlogP: -0.02966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137084  Sterimol/B1: 2.34135  Sterimol/B2: 3.71448  Sterimol/B3: 4.55592
  Sterimol/B4: 10.3692  Sterimol/L: 14.6569 
 
 Surface and Volume Properties
  Accessible surface: 624.382  Positive charged surface: 515.07  Negative charged surface: 103.638  Volume: 362.875
  Hydrophobic surface: 503.477  Hydrophilic surface: 120.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03256727
PUBCHEM-ZINC05394169