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CHEMDIV-ZINC06781431

 MMsINC code: MMs01021791
Type: Ionized
Formula: C21H27N4O3+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)NCc1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C21H26N4O3/c1-16-4-6-17(7-5-16)13-23-20(26)21(27)24-15-19(18-3-2-8-22-14-18)25-9-11-28-12-10-25/h2-8,14,19H,9-13,15H2,1H3,(H,23,26)(H,24,27)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -2.85224  SlogP: 0.14072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662117  Sterimol/B1: 3.13975  Sterimol/B2: 3.99916  Sterimol/B3: 4.80368
  Sterimol/B4: 8.35589  Sterimol/L: 19.0081 
 
 Surface and Volume Properties
  Accessible surface: 683.019  Positive charged surface: 500.357  Negative charged surface: 182.662  Volume: 384
  Hydrophobic surface: 544.99  Hydrophilic surface: 138.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01021790
CHEMDIV-ZINC06781431