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PUBCHEM-ZINC03790681

 MMsINC code: MMs03076255
Type: Ionized
Formula: C24H20N3O2-
SMILES:   O=C([O-])c1ccccc1-c1ccc(cc1)Cn1c2nccc(c2nc1C1CC1)C
InChI:   InChI=1/C24H21N3O2/c1-15-12-13-25-23-21(15)26-22(18-10-11-18)27(23)14-16-6-8-17(9-7-16)19-4-2-3-5-20(19)24(28)29/h2-9,12-13,18H,10-11,14H2,1H3,(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.443 g/mol  logS: -6.5559  SlogP: 3.96232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101339  Sterimol/B1: 2.61973  Sterimol/B2: 3.31  Sterimol/B3: 5.61555
  Sterimol/B4: 7.96737  Sterimol/L: 17.6608 
 
 Surface and Volume Properties
  Accessible surface: 661.061  Positive charged surface: 390.239  Negative charged surface: 268.332  Volume: 377.125
  Hydrophobic surface: 525.609  Hydrophilic surface: 135.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03076254
PUBCHEM-ZINC03790681