MMsINC Database Search


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MMsINC code: MMs00492728

Type: Neutral
Formula: C₂₀H₁₅NO₂

SMILES:

O=C1N(c2cccc(C)c2C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H15NO2/c1-12-6-3-11-17(13(12)2)21-19(22)15-9-4-7-14-8-5-10-16(18(14)15)20(21)23/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.504 kcal/mol

Physical Properties
Molecular Weight: 301.345 g/mol	logS: -6.27086	SlogP: 4.25724	Reactive groups: 0

Topological Properties
Globularity: 0.13272	Sterimol/B1: 2.56791	Sterimol/B2: 4.83942	Sterimol/B3: 4.84052
Sterimol/B4: 6.04179	Sterimol/L: 14.3798

Surface and Volume Properties
Accessible surface: 514.524	Positive charged surface: 267.964	Negative charged surface: 236.332	Volume: 293.375
Hydrophobic surface: 465.277	Hydrophilic surface: 49.247

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.