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MMsINC code: MMs01935316

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O=C(C[NH+]1CCC(CC1)C(=O)N)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H21N3O2/c1-11-16(13-4-2-3-5-14(13)19-11)15(21)10-20-8-6-12(7-9-20)17(18)22/h2-5,12,19H,6-10H2,1H3,(H2,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9135 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -2.754	SlogP: 0.43922	Reactive groups: 0

Topological Properties
Globularity: 0.0508863	Sterimol/B1: 2.20557	Sterimol/B2: 2.84658	Sterimol/B3: 3.77509
Sterimol/B4: 8.19212	Sterimol/L: 16.6613

Surface and Volume Properties
Accessible surface: 549.688	Positive charged surface: 366.728	Negative charged surface: 177.114	Volume: 300.375
Hydrophobic surface: 382.678	Hydrophilic surface: 167.01

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

MMs01935315
IBS-ZINC05254556