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CHEMBRIDGE-ZINC04755995

 MMsINC code: MMs00785387
Type: Ionized
Formula: C22H24N3O5+
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CC[NH+](C)C)C1=O)c1ccc([N+](=O)[O
-])cc1
InChI:   InChI=1/C22H23N3O5/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(11-9-15)25(29)30)24(13-12-23(2)3)22(28)21(18)27/h4-11,19,27H,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)=95.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -5.00025  SlogP: 1.72152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255227  Sterimol/B1: 2.4627  Sterimol/B2: 2.57823  Sterimol/B3: 7.92913
  Sterimol/B4: 10.5934  Sterimol/L: 15.9836 
 
 Surface and Volume Properties
  Accessible surface: 684.17  Positive charged surface: 422.404  Negative charged surface: 261.766  Volume: 390
  Hydrophobic surface: 439.178  Hydrophilic surface: 244.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00785382
CHEMBRIDGE-ZINC04755995