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CHEMBRIDGE-ZINC04755995

 MMsINC code: MMs00785386
Type: Ionized
Formula: C22H24N3O5+
SMILES:   O=C1C(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/h4-11,18-19H,12-13H2,1-3H3/p+1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -4.89859  SlogP: 1.09472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126929  Sterimol/B1: 3.63554  Sterimol/B2: 3.66305  Sterimol/B3: 5.22378
  Sterimol/B4: 9.79013  Sterimol/L: 17.5878 
 
 Surface and Volume Properties
  Accessible surface: 695.492  Positive charged surface: 402.021  Negative charged surface: 293.47  Volume: 392.125
  Hydrophobic surface: 466.32  Hydrophilic surface: 229.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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