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PUBCHEM-ZINC03146576

 MMsINC code: MMs03001177
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C(N\C(=C\c1cc2c3c(n(c2cc1)C)cccc3)\C(=O)NCCCC)c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-3-4-16-28-27(32)23(29-26(31)20-10-6-5-7-11-20)18-19-14-15-25-22(17-19)21-12-8-9-13-24(21)30(25)2/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,32)(H,29,31)/b23-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.11764  SlogP: 5.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249517  Sterimol/B1: 3.41175  Sterimol/B2: 3.618  Sterimol/B3: 3.98482
  Sterimol/B4: 8.55415  Sterimol/L: 21.3293 
 
 Surface and Volume Properties
  Accessible surface: 744.084  Positive charged surface: 449.558  Negative charged surface: 283.847  Volume: 431.125
  Hydrophobic surface: 659.502  Hydrophilic surface: 84.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.