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CHEMDIV-ZINC06941992

 MMsINC code: MMs01066434
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(C(=O)c1cc(n(CC2CCC(CC2)C(=O)Nc2ccc(cc2)CC)c1C)C)CC
InChI:   InChI=1/C25H34N2O3/c1-5-19-9-13-22(14-10-19)26-24(28)21-11-7-20(8-12-21)16-27-17(3)15-23(18(27)4)25(29)30-6-2/h9-10,13-15,20-21H,5-8,11-12,16H2,1-4H3,(H,26,28)/t20-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -4.83213  SlogP: 5.55551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702084  Sterimol/B1: 3.58513  Sterimol/B2: 3.83355  Sterimol/B3: 5.22999
  Sterimol/B4: 8.60794  Sterimol/L: 21.1647 
 
 Surface and Volume Properties
  Accessible surface: 761.564  Positive charged surface: 524.313  Negative charged surface: 237.251  Volume: 427.75
  Hydrophobic surface: 638.817  Hydrophilic surface: 122.747
 
 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.