MMsINC Database Search


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MMsINC code: MMs00281488

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C20H16N2O2/c1-13-10-11-18(21-12-13)22-20(23)19-14-6-2-4-8-16(14)24-17-9-5-3-7-15(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)=88.4886 kcal/mol

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

Topological Properties
Globularity: 0.100675	Sterimol/B1: 2.85348	Sterimol/B2: 4.44081	Sterimol/B3: 4.60933
Sterimol/B4: 7.25045	Sterimol/L: 14.5659

Surface and Volume Properties
Accessible surface: 564.952	Positive charged surface: 338.898	Negative charged surface: 226.054	Volume: 306.125
Hydrophobic surface: 526.787	Hydrophilic surface: 38.165

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.