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CHEMDIV-ZINC06803676

 MMsINC code: MMs01030830
Type: Neutral
Formula: C26H26N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCC(C)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H26N2O2/c1-19(21-12-6-3-7-13-21)16-27-17-23-22-14-8-9-15-24(22)28(25(23)26(29)30)18-20-10-4-2-5-11-20/h2-15,19,27H,16-18H2,1H3,(H,29,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.23065  SlogP: 5.8139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550097  Sterimol/B1: 2.26576  Sterimol/B2: 4.12119  Sterimol/B3: 5.45428
  Sterimol/B4: 7.43581  Sterimol/L: 19.456 
 
 Surface and Volume Properties
  Accessible surface: 691.045  Positive charged surface: 408.883  Negative charged surface: 277.296  Volume: 405.625
  Hydrophobic surface: 588.328  Hydrophilic surface: 102.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.