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CHEMDIV-ZINC06738551

 MMsINC code: MMs01006848
Type: Ionized
Formula: C23H28N3O4+
SMILES:   O1N=C(CC1C(=O)N1CC[NH+](CC1)Cc1ccccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H27N3O4/c1-28-20-9-8-18(14-21(20)29-2)19-15-22(30-24-19)23(27)26-12-10-25(11-13-26)16-17-6-4-3-5-7-17/h3-9,14,22H,10-13,15-16H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.90568  SlogP: 1.3905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471687  Sterimol/B1: 2.15544  Sterimol/B2: 2.8986  Sterimol/B3: 4.30761
  Sterimol/B4: 9.71607  Sterimol/L: 19.6007 
 
 Surface and Volume Properties
  Accessible surface: 721.619  Positive charged surface: 524.662  Negative charged surface: 196.957  Volume: 406.375
  Hydrophobic surface: 608.433  Hydrophilic surface: 113.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01006847
CHEMDIV-ZINC06738551