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CHEMBRIDGE-ZINC04755995

 MMsINC code: MMs00785389
Type: Ionized
Formula: C22H24N3O5+
SMILES:   O=C1/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/h4-11,19,26H,12-13H2,1-3H3/p+1/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -5.00025  SlogP: 1.56492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10266  Sterimol/B1: 3.27442  Sterimol/B2: 3.63276  Sterimol/B3: 4.0508
  Sterimol/B4: 10.1815  Sterimol/L: 17.4877 
 
 Surface and Volume Properties
  Accessible surface: 684.605  Positive charged surface: 416.604  Negative charged surface: 268.001  Volume: 390.25
  Hydrophobic surface: 454.491  Hydrophilic surface: 230.114
 
 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