MMsINC Database Search


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MMsINC code: MMs01114920

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC(=O)c1ccccc1NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O3/c21-17(20-16-8-4-2-6-14(16)18(22)23)10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,19H,9-10H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3796 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.55756	SlogP: 3.43737	Reactive groups: 0

Topological Properties
Globularity: 0.0527787	Sterimol/B1: 2.16549	Sterimol/B2: 3.39373	Sterimol/B3: 4.51253
Sterimol/B4: 6.09496	Sterimol/L: 16.8253

Surface and Volume Properties
Accessible surface: 560.382	Positive charged surface: 328.195	Negative charged surface: 227.746	Volume: 291
Hydrophobic surface: 393.683	Hydrophilic surface: 166.699

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01114921
CHEMSTAR-ZINC04525224