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CHEMDIV-ZINC06803388

 MMsINC code: MMs01030539
Type: Ionized
Formula: C26H34N3O2+
SMILES:   O=C([O-])c1n(c2c(cccc2)c1C[NH2+]CCC[NH+]1CCC(CC1)Cc1ccccc1)C
InChI:   InChI=1/C26H33N3O2/c1-28-24-11-6-5-10-22(24)23(25(28)26(30)31)19-27-14-7-15-29-16-12-21(13-17-29)18-20-8-3-2-4-9-20/h2-6,8-11,21,27H,7,12-19H2,1H3,(H,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -4.51447  SlogP: 1.15847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264546  Sterimol/B1: 2.23906  Sterimol/B2: 3.261  Sterimol/B3: 4.03551
  Sterimol/B4: 8.54315  Sterimol/L: 22.0404 
 
 Surface and Volume Properties
  Accessible surface: 750.619  Positive charged surface: 530.552  Negative charged surface: 214.877  Volume: 437.25
  Hydrophobic surface: 645.872  Hydrophilic surface: 104.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs01030538
CHEMDIV-ZINC06803388