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PUBCHEM-ZINC05408614

 MMsINC code: MMs03259424
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(CC)c1cc(ccc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C22H25N3O4/c1-4-29-17-7-5-6-16(14-17)20(26)18-19(15-8-10-23-11-9-15)25(13-12-24(2)3)22(28)21(18)27/h5-11,14,19,27H,4,12-13H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.85555  SlogP: 1.2986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528685  Sterimol/B1: 2.70025  Sterimol/B2: 4.5518  Sterimol/B3: 4.96108
  Sterimol/B4: 6.2483  Sterimol/L: 19.8708 
 
 Surface and Volume Properties
  Accessible surface: 682.675  Positive charged surface: 518.129  Negative charged surface: 164.546  Volume: 391.75
  Hydrophobic surface: 490.537  Hydrophilic surface: 192.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03259420
PUBCHEM-ZINC05408614