MMsINC Database Search


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MMsINC code: MMs01050444

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)NCCCOC(C)C

InChI:

InChI=1/C20H30N2O3/c1-14(2)12-18(19(23)21-10-7-11-25-15(3)4)22-13-16-8-5-6-9-17(16)20(22)24/h5-6,8-9,14-15,18H,7,10-13H2,1-4H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.632 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -4.27824	SlogP: 3.2548	Reactive groups: 0

Topological Properties
Globularity: 0.0625167	Sterimol/B1: 2.49501	Sterimol/B2: 2.72789	Sterimol/B3: 4.89536
Sterimol/B4: 8.4044	Sterimol/L: 19.7085

Surface and Volume Properties
Accessible surface: 680.733	Positive charged surface: 470.645	Negative charged surface: 210.088	Volume: 360.625
Hydrophobic surface: 533.241	Hydrophilic surface: 147.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.