MMsINC Database Search


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MMsINC code: MMs00076057

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccccc1Nc1cc(nc2c1cccc2OC)C

InChI:

InChI=1/C18H18N2O2/c1-12-11-15(20-14-8-4-5-9-16(14)21-2)13-7-6-10-17(22-3)18(13)19-12/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.789 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.00789	SlogP: 4.30402	Reactive groups: 0

Topological Properties
Globularity: 0.0528192	Sterimol/B1: 2.02317	Sterimol/B2: 2.56686	Sterimol/B3: 4.17313
Sterimol/B4: 8.48138	Sterimol/L: 15.6524

Surface and Volume Properties
Accessible surface: 553.41	Positive charged surface: 389.764	Negative charged surface: 158.056	Volume: 291.5
Hydrophobic surface: 515.295	Hydrophilic surface: 38.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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.