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CHEMDIV-ZINC04757641

 MMsINC code: MMs00947439
Type: Neutral
Formula: C29H37N3O4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1cc2c(nc(N3CCC(CC3)C)cc2C)cc1
InChI:   InChI=1/C29H37N3O4/c1-6-34-25-16-21(17-26(35-7-2)28(25)36-8-3)29(33)30-22-9-10-24-23(18-22)20(5)15-27(31-24)32-13-11-19(4)12-14-32/h9-10,15-19H,6-8,11-14H2,1-5H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.632 g/mol  logS: -7.05814  SlogP: 6.22792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256433  Sterimol/B1: 2.39693  Sterimol/B2: 2.42216  Sterimol/B3: 4.50101
  Sterimol/B4: 11.8308  Sterimol/L: 24.0683 
 
 Surface and Volume Properties
  Accessible surface: 880.477  Positive charged surface: 641.047  Negative charged surface: 234.153  Volume: 494
  Hydrophobic surface: 714.426  Hydrophilic surface: 166.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.