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CHEMDIV-ZINC03669073

 MMsINC code: MMs00916348
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(N(C1CCCCC1)C1CCCCC1)c1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H31N3O/c30-26(29(21-9-3-1-4-10-21)22-11-5-2-6-12-22)20-17-15-19(16-18-20)25-27-23-13-7-8-14-24(23)28-25/h7-8,13-18,21-22H,1-6,9-12H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=341.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -7.47266  SlogP: 6.3375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625103  Sterimol/B1: 3.3596  Sterimol/B2: 4.34621  Sterimol/B3: 4.49424
  Sterimol/B4: 6.32013  Sterimol/L: 19.0725 
 
 Surface and Volume Properties
  Accessible surface: 672.564  Positive charged surface: 449.429  Negative charged surface: 223.136  Volume: 402.25
  Hydrophobic surface: 620.383  Hydrophilic surface: 52.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.