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NCID-ZINC06010285

 MMsINC code: MMs02517073
Type: Ionized
Formula: C20H24I2NO4+
SMILES:   IC1C=C2C34C(Oc5c3c(CC2[NH+](CC4)C)c(I)cc5OC)C1(OC)OC
InChI:   InChI=1/C20H23I2NO4/c1-23-6-5-19-11-8-15(22)20(25-3,26-4)18(19)27-17-14(24-2)9-12(21)10(16(17)19)7-13(11)23/h8-9,13,15,18H,5-7H2,1-4H3/p+1/t13-,15+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.223 g/mol  logS: -5.63189  SlogP: 2.29427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26024  Sterimol/B1: 4.16202  Sterimol/B2: 4.91122  Sterimol/B3: 5.98363
  Sterimol/B4: 7.68812  Sterimol/L: 13.1761 
 
 Surface and Volume Properties
  Accessible surface: 622.153  Positive charged surface: 417.169  Negative charged surface: 204.984  Volume: 400.125
  Hydrophobic surface: 564.524  Hydrophilic surface: 57.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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MMs02517072
NCID-ZINC06010285