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PUBCHEM-ZINC04921417

 MMsINC code: MMs03183755
Type: Neutral
Formula: C27H35N3O2
SMILES:   O(CC)c1ccc(NC(=O)N(Cc2n(ccc2)Cc2cc(ccc2)C)C(C(C)C)C)cc1
InChI:   InChI=1/C27H35N3O2/c1-6-32-26-14-12-24(13-15-26)28-27(31)30(22(5)20(2)3)19-25-11-8-16-29(25)18-23-10-7-9-21(4)17-23/h7-17,20,22H,6,18-19H2,1-5H3,(H,28,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.25762  SlogP: 6.85492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831575  Sterimol/B1: 4.31414  Sterimol/B2: 4.85327  Sterimol/B3: 5.27913
  Sterimol/B4: 6.6331  Sterimol/L: 20.5751 
 
 Surface and Volume Properties
  Accessible surface: 736.963  Positive charged surface: 464.243  Negative charged surface: 272.72  Volume: 456.125
  Hydrophobic surface: 624.875  Hydrophilic surface: 112.088
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.