MMsINC Database Search


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MMsINC code: MMs00967382

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1cc(ccc1)C(=O)C)Cc1cccnc1

InChI:

InChI=1/C23H19N3O3/c1-15(27)17-6-2-8-19(11-17)25-22(28)20-9-3-7-18-14-26(23(29)21(18)20)13-16-5-4-10-24-12-16/h2-12H,13-14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.341 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -4.33944	SlogP: 4.2253	Reactive groups: 0

Topological Properties
Globularity: 0.0808089	Sterimol/B1: 2.50338	Sterimol/B2: 2.68591	Sterimol/B3: 5.44982
Sterimol/B4: 9.56352	Sterimol/L: 17.1004

Surface and Volume Properties
Accessible surface: 648.731	Positive charged surface: 411.373	Negative charged surface: 237.358	Volume: 365.625
Hydrophobic surface: 531.672	Hydrophilic surface: 117.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.