MMsINC Database Search


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MMsINC code: MMs03134103

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

O=C(NCC(C[NH+](C)C)(C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H25N3O/c1-17(2,12-20(3)4)11-19-16(21)9-13-10-18-15-8-6-5-7-14(13)15/h5-8,10,18H,9,11-12H2,1-4H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.272 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.36119	SlogP: 0.99727	Reactive groups: 0

Topological Properties
Globularity: 0.209443	Sterimol/B1: 3.04635	Sterimol/B2: 3.64329	Sterimol/B3: 5.36144
Sterimol/B4: 5.57665	Sterimol/L: 14.3189

Surface and Volume Properties
Accessible surface: 553.512	Positive charged surface: 417.738	Negative charged surface: 132.063	Volume: 310.25
Hydrophobic surface: 420.226	Hydrophilic surface: 133.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03134102
PUBCHEM-ZINC04559806