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COMGENEX-ZINC06723794

 MMsINC code: MMs01194538
Type: Neutral
Formula: C23H33N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC(C)C)C1CCC1
InChI:   InChI=1/C23H33N3O/c1-16(2)13-26(23(27)20-7-6-8-20)15-22-24-9-10-25(22)14-21-18(4)11-17(3)12-19(21)5/h9-12,16,20H,6-8,13-15H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.537 g/mol  logS: -4.49956  SlogP: 5.17416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164303  Sterimol/B1: 3.02061  Sterimol/B2: 5.37482  Sterimol/B3: 5.9597
  Sterimol/B4: 6.56091  Sterimol/L: 16.5271 
 
 Surface and Volume Properties
  Accessible surface: 632.144  Positive charged surface: 341.098  Negative charged surface: 166.288  Volume: 392.75
  Hydrophobic surface: 556.727  Hydrophilic surface: 75.417
 
 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.