MMsINC Database Search


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MMsINC code: MMs00846323

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

Oc1nc2cc(ccc2cc1CCN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C20H16N2O3/c1-12-6-7-13-11-14(18(23)21-17(13)10-12)8-9-22-19(24)15-4-2-3-5-16(15)20(22)25/h2-7,10-11H,8-9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7099 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -4.77587	SlogP: 3.08749	Reactive groups: 0

Topological Properties
Globularity: 0.01305	Sterimol/B1: 2.52451	Sterimol/B2: 3.11366	Sterimol/B3: 4.21994
Sterimol/B4: 4.41211	Sterimol/L: 19.0207

Surface and Volume Properties
Accessible surface: 574.124	Positive charged surface: 317.577	Negative charged surface: 251.237	Volume: 310.375
Hydrophobic surface: 432.896	Hydrophilic surface: 141.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.