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PUBCHEM-ZINC05978436

 MMsINC code: MMs03473790
Type: Neutral
Formula: C27H29N3O
SMILES:   O(CCCC)c1ccc2c(cccc2)c1C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C
InChI:   InChI=1/C27H29N3O/c1-5-6-13-31-24-12-11-20-9-7-8-10-21(20)25(24)27-28-26-18(3)14-17(2)15-22(26)23-16-19(4)29-30(23)27/h7-12,14-16,27-28H,5-6,13H2,1-4H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.549 g/mol  logS: -7.62428  SlogP: 6.87536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388653  Sterimol/B1: 2.57358  Sterimol/B2: 5.39243  Sterimol/B3: 7.01847
  Sterimol/B4: 10.9274  Sterimol/L: 15.8915 
 
 Surface and Volume Properties
  Accessible surface: 729.814  Positive charged surface: 464.894  Negative charged surface: 256.25  Volume: 423.5
  Hydrophobic surface: 694.081  Hydrophilic surface: 35.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.