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COMGENEX-ZINC04382893

 MMsINC code: MMs01136066
Type: Neutral
Formula: C21H26N3O3+
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCOC)c1n2c([nH+]c1)C=C(C=C2)C
InChI:   InChI=1/C21H25N3O3/c1-15-7-9-24-19(14-23-20(24)11-15)18(13-21(25)22-8-10-26-2)16-5-4-6-17(12-16)27-3/h4-7,9,11-12,14,18H,8,10,13H2,1-3H3,(H,22,25)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -2.99965  SlogP: 2.483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119443  Sterimol/B1: 2.70279  Sterimol/B2: 3.20523  Sterimol/B3: 5.17613
  Sterimol/B4: 9.28228  Sterimol/L: 18.4883 
 
 Surface and Volume Properties
  Accessible surface: 688.807  Positive charged surface: 544.197  Negative charged surface: 144.611  Volume: 374
  Hydrophobic surface: 566.199  Hydrophilic surface: 122.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01136067
COMGENEX-ZINC04382893