MMsINC Database Search


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MMsINC code: MMs00093684

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(NC1CC(NC(C1)(C)C)(C)C)Cc1ccccc1

InChI:

InChI=1/C17H26N2O/c1-16(2)11-14(12-17(3,4)19-16)18-15(20)10-13-8-6-5-7-9-13/h5-9,14,19H,10-12H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2251 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.22064	SlogP: 2.65447	Reactive groups: 0

Topological Properties
Globularity: 0.108313	Sterimol/B1: 1.99985	Sterimol/B2: 2.9529	Sterimol/B3: 5.29309
Sterimol/B4: 6.34888	Sterimol/L: 15.4682

Surface and Volume Properties
Accessible surface: 548.108	Positive charged surface: 376.79	Negative charged surface: 171.317	Volume: 297.25
Hydrophobic surface: 436.393	Hydrophilic surface: 111.715

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

MMs00093685
ASINEX-ZINC00217350