MMsINC Database Search


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MMsINC code: MMs01831864

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)C)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H18N2O2/c1-24-14-19(17-10-4-5-11-20(17)24)18-13-22(26)25(23(18)27)21-12-6-8-15-7-2-3-9-16(15)21/h2-12,14,18H,13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2958 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -5.66477	SlogP: 4.7378	Reactive groups: 0

Topological Properties
Globularity: 0.0727529	Sterimol/B1: 2.29766	Sterimol/B2: 3.75977	Sterimol/B3: 3.98608
Sterimol/B4: 7.63233	Sterimol/L: 16.2055

Surface and Volume Properties
Accessible surface: 594.305	Positive charged surface: 317.828	Negative charged surface: 261.954	Volume: 344.625
Hydrophobic surface: 521.352	Hydrophilic surface: 72.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.