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CHEMDIV-ZINC03899680

 MMsINC code: MMs00918222
Type: Neutral
Formula: C24H19N3O
SMILES:   O=C1N(C(c2c1n[nH]c2-c1ccccc1)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C24H19N3O/c1-16-12-14-18(15-13-16)23-20-21(17-8-4-2-5-9-17)25-26-22(20)24(28)27(23)19-10-6-3-7-11-19/h2-15,23H,1H3,(H,25,26)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.436 g/mol  logS: -6.59724  SlogP: 5.23042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140315  Sterimol/B1: 2.10511  Sterimol/B2: 2.86358  Sterimol/B3: 5.04303
  Sterimol/B4: 9.95302  Sterimol/L: 15.5211 
 
 Surface and Volume Properties
  Accessible surface: 594.935  Positive charged surface: 327.781  Negative charged surface: 267.154  Volume: 356.75
  Hydrophobic surface: 491.481  Hydrophilic surface: 103.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.