MMsINC Database Search


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MMsINC code: MMs00846884

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)C

InChI:

InChI=1/C17H14N2O2/c1-11-6-8-12(9-7-11)18-16-10-14(17(20)21)13-4-2-3-5-15(13)19-16/h2-10H,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6414 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.34832	SlogP: 3.98502	Reactive groups: 0

Topological Properties
Globularity: 0.0249137	Sterimol/B1: 2.78394	Sterimol/B2: 2.86647	Sterimol/B3: 4.80871
Sterimol/B4: 5.74656	Sterimol/L: 14.7399

Surface and Volume Properties
Accessible surface: 503.303	Positive charged surface: 290.394	Negative charged surface: 207.627	Volume: 267.5
Hydrophobic surface: 380.536	Hydrophilic surface: 122.767

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

MMs00846885
CHEMDIV-ZINC00257729