MMsINC Database Search


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MMsINC code: MMs03429037

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O=C1NC(C)=C(CC)C(C(=O)c2cc(ccc2)C)=C1N(CCOC)C

InChI:

InChI=1/C20H26N2O3/c1-6-16-14(3)21-20(24)18(22(4)10-11-25-5)17(16)19(23)15-9-7-8-13(2)12-15/h7-9,12H,6,10-11H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.281 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.21751	SlogP: 2.82382	Reactive groups: 1

Topological Properties
Globularity: 0.247647	Sterimol/B1: 2.01996	Sterimol/B2: 2.85529	Sterimol/B3: 6.6364
Sterimol/B4: 9.41956	Sterimol/L: 14.1178

Surface and Volume Properties
Accessible surface: 599.078	Positive charged surface: 434.314	Negative charged surface: 164.764	Volume: 350.75
Hydrophobic surface: 508.612	Hydrophilic surface: 90.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.