MMsINC Database Search


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MMsINC code: MMs01069145

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

o1nc(c2CC(CCc12)C)C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H24N2O4/c1-12-4-6-15-14(10-12)18(21-25-15)19(22)20-9-8-13-5-7-16(23-2)17(11-13)24-3/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7241 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.86444	SlogP: 2.78901	Reactive groups: 0

Topological Properties
Globularity: 0.0716213	Sterimol/B1: 2.37232	Sterimol/B2: 3.36628	Sterimol/B3: 5.95293
Sterimol/B4: 6.3878	Sterimol/L: 19.3755

Surface and Volume Properties
Accessible surface: 633.359	Positive charged surface: 476.05	Negative charged surface: 157.309	Volume: 334.5
Hydrophobic surface: 521.09	Hydrophilic surface: 112.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.