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IBS-ZINC06624259

 MMsINC code: MMs01958280
Type: Ionized
Formula: C23H22N3O3-
SMILES:   O(C)c1cc2c(nc3N4C(CN(CC4)c4ccccc4)C(Cc3c2)C(=O)[O-])cc1
InChI:   InChI=1/C23H23N3O3/c1-29-18-7-8-20-15(12-18)11-16-13-19(23(27)28)21-14-25(17-5-3-2-4-6-17)9-10-26(21)22(16)24-20/h2-8,11-12,19,21H,9-10,13-14H2,1H3,(H,27,28)/p-1/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.447 g/mol  logS: -4.3297  SlogP: 1.86077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401467  Sterimol/B1: 3.14833  Sterimol/B2: 3.66684  Sterimol/B3: 4.32827
  Sterimol/B4: 7.72698  Sterimol/L: 19.9022 
 
 Surface and Volume Properties
  Accessible surface: 633.574  Positive charged surface: 414.651  Negative charged surface: 213.503  Volume: 369.75
  Hydrophobic surface: 526.147  Hydrophilic surface: 107.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01958279
IBS-ZINC06624259