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PUBCHEM-ZINC04211068

MMsINC code: MMs03101217

Type: Neutral
Formula: C28H33N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1N(C)C
InChI:   InChI=1/C28H33N3O2/c1-5-6-10-21-13-15-23(16-14-21)27(32)30-24-17-18-26(31(3)4)25(19-24)28(33)29-20(2)22-11-8-7-9-12-22/h7-9,11-20H,5-6,10H2,1-4H3,(H,29,33)(H,30,32)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=163.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.591 g/mol  logS: -7.5431  SlogP: 5.93397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527215  Sterimol/B1: 2.40463  Sterimol/B2: 5.21264  Sterimol/B3: 7.03648
  Sterimol/B4: 7.13284  Sterimol/L: 19.9956 
 
 Surface and Volume Properties
  Accessible surface: 807.306  Positive charged surface: 549.731  Negative charged surface: 257.575  Volume: 463.25
  Hydrophobic surface: 711.796  Hydrophilic surface: 95.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.