MMsINC Database Search


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MMsINC code: MMs03429241

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1NC(C)=C(CC)C(Cc2ccccc2)=C1N(CCOC)C

InChI:

InChI=1/C19H26N2O2/c1-5-16-14(2)20-19(22)18(21(3)11-12-23-4)17(16)13-15-9-7-6-8-10-15/h6-10H,5,11-13H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.147 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.47371	SlogP: 2.87517	Reactive groups: 0

Topological Properties
Globularity: 0.201488	Sterimol/B1: 2.10981	Sterimol/B2: 3.69459	Sterimol/B3: 5.69259
Sterimol/B4: 8.39691	Sterimol/L: 13.9296

Surface and Volume Properties
Accessible surface: 566.668	Positive charged surface: 409.347	Negative charged surface: 157.321	Volume: 328.75
Hydrophobic surface: 488.138	Hydrophilic surface: 78.53

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.