MMsINC Database Search


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MMsINC code: MMs00192942

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1nc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2281 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -4.97426	SlogP: 4.26632	Reactive groups: 0

Topological Properties
Globularity: 0.129249	Sterimol/B1: 2.68617	Sterimol/B2: 3.34832	Sterimol/B3: 4.91634
Sterimol/B4: 8.47843	Sterimol/L: 13.3144

Surface and Volume Properties
Accessible surface: 561.826	Positive charged surface: 328.067	Negative charged surface: 233.759	Volume: 305.125
Hydrophobic surface: 524.947	Hydrophilic surface: 36.879

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.