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CHEMDIV-ZINC06803346

 MMsINC code: MMs01030495
Type: Neutral
Formula: C26H30N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCC=1CCCCC=1)Cc1ccccc1C
InChI:   InChI=1/C26H30N2O2/c1-19-9-5-6-12-21(19)18-28-24-14-8-7-13-22(24)23(25(28)26(29)30)17-27-16-15-20-10-3-2-4-11-20/h5-10,12-14,27H,2-4,11,15-18H2,1H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -5.64078  SlogP: 6.20912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823016  Sterimol/B1: 3.92446  Sterimol/B2: 4.90591  Sterimol/B3: 6.04526
  Sterimol/B4: 6.13676  Sterimol/L: 18.8572 
 
 Surface and Volume Properties
  Accessible surface: 699.746  Positive charged surface: 460.304  Negative charged surface: 234.298  Volume: 414.125
  Hydrophobic surface: 589.704  Hydrophilic surface: 110.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.