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PUBCHEM-ZINC04211605

 MMsINC code: MMs03101331
Type: Neutral
Formula: C28H33N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N(C)C
InChI:   InChI=1/C28H33N3O2/c1-19(20-10-8-7-9-11-20)29-27(33)24-18-23(16-17-25(24)31(5)6)30-26(32)21-12-14-22(15-13-21)28(2,3)4/h7-19H,1-6H3,(H,29,33)(H,30,32)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.591 g/mol  logS: -7.5431  SlogP: 5.8889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468147  Sterimol/B1: 2.17267  Sterimol/B2: 5.45743  Sterimol/B3: 6.34855
  Sterimol/B4: 8.32411  Sterimol/L: 18.53 
 
 Surface and Volume Properties
  Accessible surface: 790.133  Positive charged surface: 516.034  Negative charged surface: 274.098  Volume: 461
  Hydrophobic surface: 660.749  Hydrophilic surface: 129.384
 
 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.