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COMGENEX-ZINC06688864

 MMsINC code: MMs01183902
Type: Tautomer
Formula: C20H25N3O3
SMILES:   O1CCOC1CN(C(=O)C1CCc2c(C1)cccc2)Cc1nccn1C
InChI:   InChI=1/C20H25N3O3/c1-22-9-8-21-18(22)13-23(14-19-25-10-11-26-19)20(24)17-7-6-15-4-2-3-5-16(15)12-17/h2-5,8-9,17,19H,6-7,10-14H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -2.35486  SlogP: 2.55224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19576  Sterimol/B1: 2.24137  Sterimol/B2: 4.78516  Sterimol/B3: 5.09724
  Sterimol/B4: 7.3932  Sterimol/L: 15.0584 
 
 Surface and Volume Properties
  Accessible surface: 568.34  Positive charged surface: 438.809  Negative charged surface: 129.531  Volume: 350.375
  Hydrophobic surface: 521.213  Hydrophilic surface: 47.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01183901
COMGENEX-ZINC06688864