MMsINC Database Search


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MMsINC code: MMs02752586

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1ncccc1C

InChI:

InChI=1/C20H16N2O2/c1-13-7-6-12-21-19(13)22-20(23)18-14-8-2-4-10-16(14)24-17-11-5-3-9-15(17)18/h2-12,18H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0435 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -4.82134	SlogP: 4.26632	Reactive groups: 0

Topological Properties
Globularity: 0.114721	Sterimol/B1: 2.64503	Sterimol/B2: 4.41499	Sterimol/B3: 5.35845
Sterimol/B4: 6.15193	Sterimol/L: 14.2385

Surface and Volume Properties
Accessible surface: 544.873	Positive charged surface: 328.513	Negative charged surface: 216.36	Volume: 304.25
Hydrophobic surface: 509.851	Hydrophilic surface: 35.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.