MMsINC Database Search


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MMsINC code: MMs00822341

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

Oc1c2nc(ccc2c(cc1)C)\C=C\c1ccccc1NC(=O)C

InChI:

InChI=1/C20H18N2O2/c1-13-7-12-19(24)20-17(13)11-10-16(22-20)9-8-15-5-3-4-6-18(15)21-14(2)23/h3-12,24H,1-2H3,(H,21,23)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.551 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.69504	SlogP: 4.37762	Reactive groups: 0

Topological Properties
Globularity: 0.00827914	Sterimol/B1: 2.48261	Sterimol/B2: 2.61855	Sterimol/B3: 4.51794
Sterimol/B4: 6.50445	Sterimol/L: 16.373

Surface and Volume Properties
Accessible surface: 579.921	Positive charged surface: 324.473	Negative charged surface: 250.138	Volume: 312.875
Hydrophobic surface: 476.13	Hydrophilic surface: 103.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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.