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MMsINC code: MMs01673298

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O=C(C[NH+]1CC(CCC1)C(=O)N)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H21N3O2/c1-11-16(13-6-2-3-7-14(13)19-11)15(21)10-20-8-4-5-12(9-20)17(18)22/h2-3,6-7,12,19H,4-5,8-10H2,1H3,(H2,18,22)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.276 kcal/mol

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

Topological Properties
Globularity: 0.0571483	Sterimol/B1: 2.0553	Sterimol/B2: 2.48331	Sterimol/B3: 4.40987
Sterimol/B4: 8.52885	Sterimol/L: 16.2617

Surface and Volume Properties
Accessible surface: 550.719	Positive charged surface: 367.988	Negative charged surface: 177.581	Volume: 299.5
Hydrophobic surface: 390.594	Hydrophilic surface: 160.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01673297
ENAMINE-ZINC06553655