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PUBCHEM-ZINC04211032

 MMsINC code: MMs03101209
Type: Neutral
Formula: C28H33N3O2
SMILES:   O=C(NCCc1ccccc1)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1N(C)C
InChI:   InChI=1/C28H33N3O2/c1-4-5-9-22-12-14-23(15-13-22)27(32)30-24-16-17-26(31(2)3)25(20-24)28(33)29-19-18-21-10-7-6-8-11-21/h6-8,10-17,20H,4-5,9,18-19H2,1-3H3,(H,29,33)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.591 g/mol  logS: -7.27736  SlogP: 5.31994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456859  Sterimol/B1: 2.4324  Sterimol/B2: 5.11849  Sterimol/B3: 5.67422
  Sterimol/B4: 9.42551  Sterimol/L: 20.1704 
 
 Surface and Volume Properties
  Accessible surface: 825.024  Positive charged surface: 566.264  Negative charged surface: 258.76  Volume: 463
  Hydrophobic surface: 737.41  Hydrophilic surface: 87.614
 
 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.