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CHEMDIV-ZINC04928689

 MMsINC code: MMs00969080
Type: Ionized
Formula: C25H18N3O3-
SMILES:   O=C1N(C(c2c1[nH]nc2-c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C25H19N3O3/c1-15-7-9-16(10-8-15)21-20-22(27-26-21)24(29)28(23(20)17-5-3-2-4-6-17)19-13-11-18(12-14-19)25(30)31/h2-14,23H,1H3,(H,26,27)(H,30,31)/p-1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.437 g/mol  logS: -6.82709  SlogP: 3.59392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12968  Sterimol/B1: 2.62587  Sterimol/B2: 4.48532  Sterimol/B3: 6.40368
  Sterimol/B4: 6.73648  Sterimol/L: 18.5668 
 
 Surface and Volume Properties
  Accessible surface: 654.247  Positive charged surface: 339.032  Negative charged surface: 315.215  Volume: 385.125
  Hydrophobic surface: 459.729  Hydrophilic surface: 194.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs00969079
CHEMDIV-ZINC04928689