MMsINC Database Search


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MMsINC code: MMs00365821

Type: Neutral
Formula: C₁₉H₃₀N₂O₂

SMILES:

O(CC(=O)NC1CC(NC(C1)(C)C)(C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H30N2O2/c1-13-7-14(2)9-16(8-13)23-12-17(22)20-15-10-18(3,4)21-19(5,6)11-15/h7-9,15,21H,10-12H2,1-6H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6766 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -4.18383	SlogP: 3.10764	Reactive groups: 0

Topological Properties
Globularity: 0.0637426	Sterimol/B1: 2.24879	Sterimol/B2: 3.40196	Sterimol/B3: 5.21979
Sterimol/B4: 7.00027	Sterimol/L: 17.5622

Surface and Volume Properties
Accessible surface: 626.17	Positive charged surface: 429.498	Negative charged surface: 196.672	Volume: 341.25
Hydrophobic surface: 497.312	Hydrophilic surface: 128.858

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00365822
ASINEX-ZINC04722457