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PUBCHEM-ZINC03687956

 MMsINC code: MMs03042401
Type: Ionized
Formula: C27H34N3O+
SMILES:   O(C)c1c2nc(ccc2c(cc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+])C
InChI:   InChI=1/C27H33N3O/c1-5-17(2)19-10-13-24-23(16-19)20(8-6-7-15-28)26(30-24)21-12-14-25(31-4)27-22(21)11-9-18(3)29-27/h9-14,16-17,30H,5-8,15,28H2,1-4H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.589 g/mol  logS: -7.14739  SlogP: 5.77819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15932  Sterimol/B1: 3.85521  Sterimol/B2: 4.23895  Sterimol/B3: 5.97643
  Sterimol/B4: 9.76208  Sterimol/L: 19.038 
 
 Surface and Volume Properties
  Accessible surface: 782.045  Positive charged surface: 599.417  Negative charged surface: 176.932  Volume: 449.75
  Hydrophobic surface: 620.794  Hydrophilic surface: 161.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs03042400
PUBCHEM-ZINC03687956