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CHEMDIV-ZINC06942060

 MMsINC code: MMs01066466
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(C(=O)c1cc(n(CC2CCC(CC2)C(=O)Nc2cc(ccc2)CC)c1C)C)CC
InChI:   InChI=1/C25H34N2O3/c1-5-19-8-7-9-22(15-19)26-24(28)21-12-10-20(11-13-21)16-27-17(3)14-23(18(27)4)25(29)30-6-2/h7-9,14-15,20-21H,5-6,10-13,16H2,1-4H3,(H,26,28)/t20-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0552 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: 0.0679019  Sterimol/B1: 3.14323  Sterimol/B2: 3.99419  Sterimol/B3: 5.03473
  Sterimol/B4: 9.0032  Sterimol/L: 20.6978 
 
 Surface and Volume Properties
  Accessible surface: 747.524  Positive charged surface: 520.398  Negative charged surface: 227.126  Volume: 431.25
  Hydrophobic surface: 627.646  Hydrophilic surface: 119.878
 
 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.