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IBS-ZINC01830589

 MMsINC code: MMs01778004
Type: Ionized
Formula: C29H38NO2+
SMILES:   O(C(C)C)c1ccc(cc1)C(CC[NH2+]Cc1ccc(OC(C)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C29H37NO2/c1-21(2)31-27-14-8-24(9-15-27)20-30-19-18-29(25-10-6-23(5)7-11-25)26-12-16-28(17-13-26)32-22(3)4/h6-17,21-22,29-30H,18-20H2,1-5H3/p+1/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.628 g/mol  logS: -6.65811  SlogP: 6.12142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048039  Sterimol/B1: 2.19043  Sterimol/B2: 3.18249  Sterimol/B3: 4.55328
  Sterimol/B4: 12.7096  Sterimol/L: 22.6887 
 
 Surface and Volume Properties
  Accessible surface: 854.047  Positive charged surface: 589.779  Negative charged surface: 264.269  Volume: 480.25
  Hydrophobic surface: 734.688  Hydrophilic surface: 119.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01778003
IBS-ZINC01830589