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CHEMDIV-ZINC04584158

 MMsINC code: MMs00938516
Type: Ionized
Formula: C27H40NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCCCCC)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C27H39NO2/c1-3-5-6-10-17-27(29,25-15-13-23(4-2)14-16-25)26(24-11-8-7-9-12-24)22-28-18-20-30-21-19-28/h7-9,11-16,26,29H,3-6,10,17-22H2,1-2H3/p+1/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.622 g/mol  logS: -6.60381  SlogP: 4.41737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993497  Sterimol/B1: 3.93501  Sterimol/B2: 4.05075  Sterimol/B3: 4.69539
  Sterimol/B4: 7.86288  Sterimol/L: 17.1505 
 
 Surface and Volume Properties
  Accessible surface: 726.826  Positive charged surface: 562.261  Negative charged surface: 164.565  Volume: 456.75
  Hydrophobic surface: 637.696  Hydrophilic surface: 89.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00938515
CHEMDIV-ZINC04584158