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PUBCHEM-ZINC03687956

 MMsINC code: MMs03042400
Type: Neutral
Formula: C27H33N3O
SMILES:   O(C)c1c2nc(ccc2c(cc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCCN)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/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.581 g/mol  logS: -7.17178  SlogP: 6.49499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177634  Sterimol/B1: 3.78127  Sterimol/B2: 4.30524  Sterimol/B3: 6.03602
  Sterimol/B4: 8.90717  Sterimol/L: 18.8187 
 
 Surface and Volume Properties
  Accessible surface: 765.508  Positive charged surface: 562.404  Negative charged surface: 197.019  Volume: 436.25
  Hydrophobic surface: 613.944  Hydrophilic surface: 151.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03042401
PUBCHEM-ZINC03687956