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CHEMDIV-ZINC06858120

 MMsINC code: MMs01047648
Type: Neutral
Formula: C26H32N2O
SMILES:   O=C(NC1CCC(CC1)C)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C26H32N2O/c1-19-7-11-21(12-8-19)17-28-18-22(24-5-3-4-6-25(24)28)13-16-26(29)27-23-14-9-20(2)10-15-23/h3-8,11-12,18,20,23H,9-10,13-17H2,1-2H3,(H,27,29)/t20-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -5.88649  SlogP: 5.89189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606179  Sterimol/B1: 2.84514  Sterimol/B2: 2.93357  Sterimol/B3: 5.39225
  Sterimol/B4: 8.53252  Sterimol/L: 20.0925 
 
 Surface and Volume Properties
  Accessible surface: 727.618  Positive charged surface: 480.801  Negative charged surface: 242  Volume: 417.5
  Hydrophobic surface: 655.122  Hydrophilic surface: 72.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.