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NCID-ZINC04769607

 MMsINC code: MMs02402385
Type: Neutral
Formula: C27H40NO3+
SMILES:   O(C(c1ccccc1)c1ccccc1)CC[N+](CC(OCC(CCCC)CC)=O)(C)C
InChI:   InChI=1/C27H40NO3/c1-5-7-14-23(6-2)22-31-26(29)21-28(3,4)19-20-30-27(24-15-10-8-11-16-24)25-17-12-9-13-18-25/h8-13,15-18,23,27H,5-7,14,19-22H2,1-4H3/q+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.621 g/mol  logS: -6.23629  SlogP: 5.7241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100743  Sterimol/B1: 2.92729  Sterimol/B2: 3.40422  Sterimol/B3: 7.4314
  Sterimol/B4: 8.6104  Sterimol/L: 19.8924 
 
 Surface and Volume Properties
  Accessible surface: 823.067  Positive charged surface: 594.782  Negative charged surface: 228.285  Volume: 463.5
  Hydrophobic surface: 717.107  Hydrophilic surface: 105.96
 
 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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Ions/Tautomers related molecules: no related molecules available.