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CHEMDIV-ZINC03585663

 MMsINC code: MMs00910995
Type: Neutral
Formula: C26H33N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1CC(C)C)c1ccccc1)CC(=O)NCCC(C)C
InChI:   InChI=1/C26H33N3O2/c1-18(2)14-15-27-24(30)17-29-23-13-9-8-12-21(23)25(20-10-6-5-7-11-20)28-22(26(29)31)16-19(3)4/h5-13,18-19,22H,14-17H2,1-4H3,(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -7.08881  SlogP: 4.4476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930012  Sterimol/B1: 3.81701  Sterimol/B2: 4.97925  Sterimol/B3: 5.74377
  Sterimol/B4: 7.19825  Sterimol/L: 19.6241 
 
 Surface and Volume Properties
  Accessible surface: 736.037  Positive charged surface: 479.688  Negative charged surface: 256.35  Volume: 433.375
  Hydrophobic surface: 579.429  Hydrophilic surface: 156.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.