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CHEMDIV-ZINC03585661

 MMsINC code: MMs00910994
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.413 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: 0.149272  Sterimol/B1: 2.85677  Sterimol/B2: 5.05748  Sterimol/B3: 7.09678
  Sterimol/B4: 7.66693  Sterimol/L: 18.5562 
 
 Surface and Volume Properties
  Accessible surface: 728.114  Positive charged surface: 483.566  Negative charged surface: 244.548  Volume: 432.25
  Hydrophobic surface: 572.751  Hydrophilic surface: 155.363
 
 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.