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MMsINC code: MMs03114716

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CCn1c2c(nc1)cccc2)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C19H20N2O2/c1-3-6-15-9-10-18(19(13-15)22-2)23-12-11-21-14-20-16-7-4-5-8-17(16)21/h3-10,13-14H,11-12H2,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1145 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.02078	SlogP: 4.4234	Reactive groups: 0

Topological Properties
Globularity: 0.0687041	Sterimol/B1: 2.54749	Sterimol/B2: 4.42712	Sterimol/B3: 4.62026
Sterimol/B4: 9.21024	Sterimol/L: 17.0554

Surface and Volume Properties
Accessible surface: 610.551	Positive charged surface: 409.103	Negative charged surface: 201.448	Volume: 314
Hydrophobic surface: 552.764	Hydrophilic surface: 57.787

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.