MMsINC Database Search


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MMsINC code: MMs01688953

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=C(NCC(=O)NCc1n(C)c(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H27N3O2/c1-14-6-11-17(23(14)5)12-21-18(24)13-22-19(25)15-7-9-16(10-8-15)20(2,3)4/h6-11H,12-13H2,1-5H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2513 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -4.2946	SlogP: 3.30282	Reactive groups: 0

Topological Properties
Globularity: 0.0370352	Sterimol/B1: 3.10398	Sterimol/B2: 3.90139	Sterimol/B3: 4.37483
Sterimol/B4: 4.92586	Sterimol/L: 21.0088

Surface and Volume Properties
Accessible surface: 658.807	Positive charged surface: 438.546	Negative charged surface: 220.261	Volume: 354.5
Hydrophobic surface: 500.257	Hydrophilic surface: 158.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.