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IBS-ZINC04137398

 MMsINC code: MMs01881516
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(/O)\c2cc(OC)ccc2)\C(=O)C1=O)c1nccc
c1
InChI:   InChI=1/C23H25N3O5/c1-30-17-6-4-5-16(15-17)21(27)19-20(18-7-2-3-8-24-18)26(23(29)22(19)28)10-9-25-11-13-31-14-12-25/h2-8,15,20,27H,9-14H2,1H3/p+1/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -2.97274  SlogP: 0.5225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162417  Sterimol/B1: 2.56402  Sterimol/B2: 4.64682  Sterimol/B3: 6.27206
  Sterimol/B4: 9.93042  Sterimol/L: 17.0795 
 
 Surface and Volume Properties
  Accessible surface: 693.465  Positive charged surface: 515.579  Negative charged surface: 177.886  Volume: 404.375
  Hydrophobic surface: 532.81  Hydrophilic surface: 160.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs01881512
IBS-ZINC04137398