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CHEMDIV-ZINC06811453

 MMsINC code: MMs01039126
Type: Ionized
Formula: C28H42NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CC(C)C)c1ccc(OCCC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C28H41NO3/c1-22(2)14-17-32-26-12-10-25(11-13-26)28(30,20-23(3)4)27(24-8-6-5-7-9-24)21-29-15-18-31-19-16-29/h5-13,22-23,27,30H,14-21H2,1-4H3/p+1/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.648 g/mol  logS: -6.19403  SlogP: 4.3556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119764  Sterimol/B1: 3.05927  Sterimol/B2: 5.70627  Sterimol/B3: 7.21037
  Sterimol/B4: 7.50994  Sterimol/L: 20.2956 
 
 Surface and Volume Properties
  Accessible surface: 790.341  Positive charged surface: 602.293  Negative charged surface: 188.048  Volume: 481
  Hydrophobic surface: 675.49  Hydrophilic surface: 114.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01039125
CHEMDIV-ZINC06811453