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COMGENEX-ZINC04157832

 MMsINC code: MMs01129803
Type: Tautomer
Formula: C21H25N3O3
SMILES:   O(C)c1ccccc1C(CC(=O)NCCOC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C21H25N3O3/c1-15-8-10-24-18(14-23-20(24)12-15)17(13-21(25)22-9-11-26-2)16-6-4-5-7-19(16)27-3/h4-8,10,12,14,17H,9,11,13H2,1-3H3,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.02404  SlogP: 3.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136541  Sterimol/B1: 2.95376  Sterimol/B2: 3.93691  Sterimol/B3: 5.93369
  Sterimol/B4: 8.42644  Sterimol/L: 18.2419 
 
 Surface and Volume Properties
  Accessible surface: 662.964  Positive charged surface: 491.207  Negative charged surface: 171.757  Volume: 366.875
  Hydrophobic surface: 601.436  Hydrophilic surface: 61.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01129802
COMGENEX-ZINC04157832