MMsINC Database Search


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MMsINC code: MMs00108675

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18N2O3/c23-19(17-8-3-6-15-5-1-2-7-16(15)17)21-10-12-22(13-11-21)20(24)18-9-4-14-25-18/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.005 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.03779	SlogP: 3.031	Reactive groups: 0

Topological Properties
Globularity: 0.0595167	Sterimol/B1: 2.15589	Sterimol/B2: 3.20898	Sterimol/B3: 4.77562
Sterimol/B4: 6.74014	Sterimol/L: 17.324

Surface and Volume Properties
Accessible surface: 572.548	Positive charged surface: 329.904	Negative charged surface: 233.407	Volume: 317.375
Hydrophobic surface: 510.882	Hydrophilic surface: 61.666

Pharmacophoric Properties
Hydrogen bond donors: 0	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.