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COMGENEX-ZINC06689703

 MMsINC code: MMs01184860
Type: Neutral
Formula: C26H37N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C1CCCCC1)C1CCCC1
InChI:   InChI=1/C26H37N3O/c1-19-15-20(2)24(21(3)16-19)17-28-14-13-27-25(28)18-29(23-11-5-4-6-12-23)26(30)22-9-7-8-10-22/h13-16,22-23H,4-12,17-18H2,1-3H3

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Potential Energy
Epot(MMFF94)=94.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.602 g/mol  logS: -5.75517  SlogP: 6.24096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111462  Sterimol/B1: 3.54415  Sterimol/B2: 3.88602  Sterimol/B3: 4.47323
  Sterimol/B4: 7.88553  Sterimol/L: 17.9012 
 
 Surface and Volume Properties
  Accessible surface: 677.489  Positive charged surface: 497.313  Negative charged surface: 180.176  Volume: 436.75
  Hydrophobic surface: 639.956  Hydrophilic surface: 37.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.