MMsINC Database Search


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MMsINC code: MMs02199799

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

o1c(cnc1-c1ccccc1)-c1ccc(NC(CC(=O)C)=C)cc1

InChI:

InChI=1/C20H18N2O2/c1-14(12-15(2)23)22-18-10-8-16(9-11-18)19-13-21-20(24-19)17-6-4-3-5-7-17/h3-11,13,22H,1,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.979 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.85912	SlogP: 4.9133	Reactive groups: 1

Topological Properties
Globularity: 0.0555936	Sterimol/B1: 2.30332	Sterimol/B2: 2.4857	Sterimol/B3: 5.68918
Sterimol/B4: 6.05383	Sterimol/L: 18.5615

Surface and Volume Properties
Accessible surface: 600.466	Positive charged surface: 362.551	Negative charged surface: 237.915	Volume: 319.125
Hydrophobic surface: 494.631	Hydrophilic surface: 105.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.