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MAYBRIDGE-ZINC03467029

MMsINC code: MMs02162195

Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NC(C)c1ccc(cc1C)C)c1ccccc1C(=O)NC(C)c1ccc(cc1C)C
InChI:   InChI=1/C28H32N2O2/c1-17-11-13-23(19(3)15-17)21(5)29-27(31)25-9-7-8-10-26(25)28(32)30-22(6)24-14-12-18(2)16-20(24)4/h7-16,21-22H,1-6H3,(H,29,31)(H,30,32)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -7.76304  SlogP: 6.09328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631666  Sterimol/B1: 2.82874  Sterimol/B2: 5.07296  Sterimol/B3: 5.90936
  Sterimol/B4: 6.87351  Sterimol/L: 21.2559 
 
 Surface and Volume Properties
  Accessible surface: 763.058  Positive charged surface: 447.562  Negative charged surface: 315.496  Volume: 448.875
  Hydrophobic surface: 684.612  Hydrophilic surface: 78.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.