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CHEMDIV-ZINC04674593

 MMsINC code: MMs00941324
Type: Neutral
Formula: C26H30N2O
SMILES:   O=C(NC1CCCC(C)C1C)c1c2c(nc(-c3ccccc3)c1CC)cccc2
InChI:   InChI=1/C26H30N2O/c1-4-20-24(26(29)28-22-16-10-11-17(2)18(22)3)21-14-8-9-15-23(21)27-25(20)19-12-6-5-7-13-19/h5-9,12-15,17-18,22H,4,10-11,16H2,1-3H3,(H,28,29)/t17-,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.539 g/mol  logS: -7.37855  SlogP: 6.01867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070191  Sterimol/B1: 2.61543  Sterimol/B2: 2.80951  Sterimol/B3: 4.31028
  Sterimol/B4: 9.60862  Sterimol/L: 16.6297 
 
 Surface and Volume Properties
  Accessible surface: 644.655  Positive charged surface: 400.872  Negative charged surface: 237.809  Volume: 403
  Hydrophobic surface: 554.527  Hydrophilic surface: 90.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.