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CHEMDIV-ZINC06767406

 MMsINC code: MMs01017035
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(N=C(C2=C1CCCC2)c1ccc(cc1)C)CC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C26H29N3O2/c1-17(2)19-12-14-21(15-13-19)27-24(30)16-29-26(31)23-7-5-4-6-22(23)25(28-29)20-10-8-18(3)9-11-20/h8-15,17H,4-7,16H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -7.55473  SlogP: 5.17402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717377  Sterimol/B1: 2.32028  Sterimol/B2: 3.93077  Sterimol/B3: 4.6763
  Sterimol/B4: 10.9032  Sterimol/L: 18.5681 
 
 Surface and Volume Properties
  Accessible surface: 737.242  Positive charged surface: 481.272  Negative charged surface: 255.97  Volume: 420.875
  Hydrophobic surface: 611.556  Hydrophilic surface: 125.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.