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MAYBRIDGE-ZINC03467033

 MMsINC code: MMs02162196
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.825 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: 0.081662  Sterimol/B1: 2.42663  Sterimol/B2: 3.7856  Sterimol/B3: 7.25655
  Sterimol/B4: 8.89998  Sterimol/L: 20.6826 
 
 Surface and Volume Properties
  Accessible surface: 776.229  Positive charged surface: 454.126  Negative charged surface: 322.103  Volume: 446
  Hydrophobic surface: 697.463  Hydrophilic surface: 78.766
 
 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.