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CHEMSTAR-ZINC04045143

 MMsINC code: MMs01089332
Type: Ionized
Formula: C33H39N2O3+
SMILES:   O(C)c1ccc(cc1)C(=C(CC)c1c2c(n(c1)CC(O)C[NH+]1CCCC1)cccc2)c1c
cc(OC)cc1
InChI:   InChI=1/C33H38N2O3/c1-4-29(33(24-11-15-27(37-2)16-12-24)25-13-17-28(38-3)18-14-25)31-23-35(32-10-6-5-9-30(31)32)22-26(36)21-34-19-7-8-20-34/h5-6,9-18,23,26,36H,4,7-8,19-22H2,1-3H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.686 g/mol  logS: -7.07673  SlogP: 5.15089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141949  Sterimol/B1: 2.087  Sterimol/B2: 4.62554  Sterimol/B3: 6.9665
  Sterimol/B4: 7.82501  Sterimol/L: 19.3227 
 
 Surface and Volume Properties
  Accessible surface: 780.756  Positive charged surface: 582.426  Negative charged surface: 196.65  Volume: 538.5
  Hydrophobic surface: 714.452  Hydrophilic surface: 66.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01089331
CHEMSTAR-ZINC04045143