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PUBCHEM-ZINC04346384

 MMsINC code: MMs03115483
Type: Neutral
Formula: C27H33N3O2
SMILES:   O(C)c1ccccc1NC(=O)N(Cc1n(ccc1)Cc1ccccc1C)C1CCCCC1
InChI:   InChI=1/C27H33N3O2/c1-21-11-6-7-12-22(21)19-29-18-10-15-24(29)20-30(23-13-4-3-5-14-23)27(31)28-25-16-8-9-17-26(25)32-2/h6-12,15-18,23H,3-5,13-14,19-20H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -5.34359  SlogP: 6.75302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813163  Sterimol/B1: 3.4483  Sterimol/B2: 3.62897  Sterimol/B3: 4.45149
  Sterimol/B4: 7.39545  Sterimol/L: 17.2789 
 
 Surface and Volume Properties
  Accessible surface: 690.666  Positive charged surface: 472.072  Negative charged surface: 218.594  Volume: 442.875
  Hydrophobic surface: 637.435  Hydrophilic surface: 53.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.