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CHEMSTAR-ZINC04018735

 MMsINC code: MMs01088805
Type: Ionized
Formula: C20H30N2O2+2
SMILES:   Oc1cc(C[NH+](CC=C)CC=C)c(O)cc1C[NH+](CC=C)CC=C
InChI:   InChI=1/C20H28N2O2/c1-5-9-21(10-6-2)15-17-13-20(24)18(14-19(17)23)16-22(11-7-3)12-8-4/h5-8,13-14,23-24H,1-4,9-12,15-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.49492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -2.34002  SlogP: 1.1444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880715  Sterimol/B1: 2.46501  Sterimol/B2: 3.35598  Sterimol/B3: 4.87112
  Sterimol/B4: 7.25645  Sterimol/L: 17.6425 
 
 Surface and Volume Properties
  Accessible surface: 639.156  Positive charged surface: 446.87  Negative charged surface: 192.286  Volume: 367.25
  Hydrophobic surface: 397.906  Hydrophilic surface: 241.25
 
 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:


MMs01088804
CHEMSTAR-ZINC04018735