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CHEMDIV-ZINC02753872

 MMsINC code: MMs00887569
Type: Neutral
Formula: C26H30N2O2
SMILES:   O(CCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C26H30N2O2/c1-4-13-30-21-11-9-20(10-12-21)25-15-23(22-7-5-6-8-24(22)27-25)26(29)28-16-18(2)14-19(3)17-28/h5-12,15,18-19H,4,13-14,16-17H2,1-3H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -6.14579  SlogP: 5.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534638  Sterimol/B1: 3.57945  Sterimol/B2: 3.88996  Sterimol/B3: 4.55953
  Sterimol/B4: 9.91105  Sterimol/L: 18.5337 
 
 Surface and Volume Properties
  Accessible surface: 710.378  Positive charged surface: 462.995  Negative charged surface: 239.187  Volume: 414.125
  Hydrophobic surface: 603.427  Hydrophilic surface: 106.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.