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MMsINC code: MMs01348961

Type: Tautomer
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)c1c(C(=O)C(N(C)C)Cc2ccccc2)c([nH]c1C)C)CC

InChI:

InChI=1/C20H26N2O3/c1-6-25-20(24)18-14(3)21-13(2)17(18)19(23)16(22(4)5)12-15-10-8-7-9-11-15/h7-11,16,21H,6,12H2,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.286 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -3.19599	SlogP: 3.16381	Reactive groups: 0

Topological Properties
Globularity: 0.3789	Sterimol/B1: 2.56297	Sterimol/B2: 2.61412	Sterimol/B3: 7.11837
Sterimol/B4: 9.99128	Sterimol/L: 13.6464

Surface and Volume Properties
Accessible surface: 585.049	Positive charged surface: 395.881	Negative charged surface: 189.168	Volume: 350.375
Hydrophobic surface: 495.899	Hydrophilic surface: 89.15

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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Parent related molecule:

MMs01348960
ENAMINE-ZINC03282792