MMsINC Database Search


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MMsINC code: MMs00830669

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC)c1cc2c(nc(cc2Nc2ccc(OC)cc2)C)cc1

InChI:

InChI=1/C19H20N2O2/c1-4-23-16-9-10-18-17(12-16)19(11-13(2)20-18)21-14-5-7-15(22-3)8-6-14/h5-12H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.691 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.3351	SlogP: 4.69412	Reactive groups: 0

Topological Properties
Globularity: 0.0247457	Sterimol/B1: 2.09684	Sterimol/B2: 3.00764	Sterimol/B3: 3.16412
Sterimol/B4: 9.18748	Sterimol/L: 18.4169

Surface and Volume Properties
Accessible surface: 586.605	Positive charged surface: 396.907	Negative charged surface: 184.519	Volume: 310.25
Hydrophobic surface: 517.7	Hydrophilic surface: 68.905

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.