MMsINC Database Search


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MMsINC code: MMs02817052

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)c2nc(n(c12)Cc1ccc(cc1)C)C

InChI:

InChI=1/C20H16N2O2/c1-12-7-9-14(10-8-12)11-22-13(2)21-17-18(22)20(24)16-6-4-3-5-15(16)19(17)23/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5261 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -4.92318	SlogP: 3.59004	Reactive groups: 0

Topological Properties
Globularity: 0.0964961	Sterimol/B1: 2.31993	Sterimol/B2: 2.47353	Sterimol/B3: 5.06131
Sterimol/B4: 8.38403	Sterimol/L: 15.0719

Surface and Volume Properties
Accessible surface: 546.216	Positive charged surface: 303.84	Negative charged surface: 242.376	Volume: 306.5
Hydrophobic surface: 454.285	Hydrophilic surface: 91.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.