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CHEMDIV-ZINC06941986

 MMsINC code: MMs01066431
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(C(=O)c1cc(n(CC2CCC(CC2)C(=O)Nc2ccccc2CC)c1C)C)CC
InChI:   InChI=1/C25H34N2O3/c1-5-20-9-7-8-10-23(20)26-24(28)21-13-11-19(12-14-21)16-27-17(3)15-22(18(27)4)25(29)30-6-2/h7-10,15,19,21H,5-6,11-14,16H2,1-4H3,(H,26,28)/t19-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -4.51868  SlogP: 5.55551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112165  Sterimol/B1: 2.5361  Sterimol/B2: 2.77828  Sterimol/B3: 7.11417
  Sterimol/B4: 8.42546  Sterimol/L: 18.3155 
 
 Surface and Volume Properties
  Accessible surface: 723.677  Positive charged surface: 489.856  Negative charged surface: 233.821  Volume: 425.5
  Hydrophobic surface: 621.692  Hydrophilic surface: 101.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.