MMsINC Database Search


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MMsINC code: MMs00841790

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2)Nc1cccc(C)c1C

InChI:

InChI=1/C18H16N2O2/c1-11-6-5-9-15(12(11)2)19-17-10-14(18(21)22)13-7-3-4-8-16(13)20-17/h3-10H,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5862 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.50879	SlogP: 4.29344	Reactive groups: 0

Topological Properties
Globularity: 0.0250424	Sterimol/B1: 2.35344	Sterimol/B2: 3.36499	Sterimol/B3: 5.2877
Sterimol/B4: 5.56976	Sterimol/L: 14.675

Surface and Volume Properties
Accessible surface: 516.193	Positive charged surface: 297.765	Negative charged surface: 213.568	Volume: 284.375
Hydrophobic surface: 402.355	Hydrophilic surface: 113.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00841791
CHEMDIV-ZINC00215776