MMsINC Database Search


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MMsINC code: MMs00993383

Type: Ionized
Formula: C₁₇H₂₈N₃O+

SMILES:

O=C(NC1CC([NH+](C)C(C1)(C)C)(C)C)Nc1ccccc1

InChI:

InChI=1/C17H27N3O/c1-16(2)11-14(12-17(3,4)20(16)5)19-15(21)18-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H2,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6463 kcal/mol

Physical Properties
Molecular Weight: 290.431 g/mol	logS: -3.16291	SlogP: 2.0424	Reactive groups: 0

Topological Properties
Globularity: 0.0842665	Sterimol/B1: 1.969	Sterimol/B2: 3.65504	Sterimol/B3: 5.6799
Sterimol/B4: 5.80194	Sterimol/L: 16.6324

Surface and Volume Properties
Accessible surface: 561.352	Positive charged surface: 387.861	Negative charged surface: 173.491	Volume: 316.625
Hydrophobic surface: 426.627	Hydrophilic surface: 134.725

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:

MMs00993382
CHEMDIV-ZINC05152321