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PUBCHEM-ZINC06382449

 MMsINC code: MMs03697498
Type: Ionized
Formula: C21H28N3O4+
SMILES:   O(C(C[NH+](CC)CC)COC(=O)Nc1ccccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C21H27N3O4/c1-3-24(4-2)15-19(28-21(26)23-18-13-9-6-10-14-18)16-27-20(25)22-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3,(H,22,25)(H,23,26)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.26496  SlogP: 2.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100341  Sterimol/B1: 2.49097  Sterimol/B2: 2.49538  Sterimol/B3: 6.17626
  Sterimol/B4: 11.0262  Sterimol/L: 19.0389 
 
 Surface and Volume Properties
  Accessible surface: 706.237  Positive charged surface: 462.827  Negative charged surface: 243.411  Volume: 390
  Hydrophobic surface: 569.415  Hydrophilic surface: 136.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03697497
PUBCHEM-ZINC06382449