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PUBCHEM-ZINC05796515

 MMsINC code: MMs03390016
Type: Neutral
Formula: C27H33N3O
SMILES:   O(CC)C1=NC2(N(CC1)c1c(cccc1)C2(C)C)\C=C\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C27H33N3O/c1-6-31-25-18-20-30-24-13-8-7-12-23(24)26(2,3)27(30,28-25)19-10-9-11-21-14-16-22(17-15-21)29(4)5/h7-17,19H,6,18,20H2,1-5H3/b11-9+,19-10+/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.581 g/mol  logS: -6.15042  SlogP: 5.6548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850693  Sterimol/B1: 1.969  Sterimol/B2: 4.64213  Sterimol/B3: 4.64267
  Sterimol/B4: 12.1313  Sterimol/L: 17.6106 
 
 Surface and Volume Properties
  Accessible surface: 744.096  Positive charged surface: 527.116  Negative charged surface: 216.981  Volume: 439.75
  Hydrophobic surface: 673.691  Hydrophilic surface: 70.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.