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CHEMDIV-ZINC03038517

 MMsINC code: MMs00906487
Type: Neutral
Formula: C26H36N2O2
SMILES:   O=C1N(CC(=O)N(CCC=2CCCCC=2)C1c1ccc(cc1)C)C1CCC(CC1)C
InChI:   InChI=1/C26H36N2O2/c1-19-8-12-22(13-9-19)25-26(30)28(23-14-10-20(2)11-15-23)18-24(29)27(25)17-16-21-6-4-3-5-7-21/h6,8-9,12-13,20,23,25H,3-5,7,10-11,14-18H2,1-2H3/t20-,23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -6.06807  SlogP: 5.27162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923603  Sterimol/B1: 1.969  Sterimol/B2: 4.18353  Sterimol/B3: 4.30905
  Sterimol/B4: 10.9788  Sterimol/L: 18.9458 
 
 Surface and Volume Properties
  Accessible surface: 724.697  Positive charged surface: 520.527  Negative charged surface: 204.169  Volume: 428.875
  Hydrophobic surface: 646.934  Hydrophilic surface: 77.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.