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MMsINC code: MMs01928468

Type: Ionized
Formula: C₁₇H₂₂N₃O₃+

SMILES:

O(C)c1cc2[nH]cc(c2cc1)C(=O)C[NH+]1CCC(CC1)C(=O)N

InChI:

InChI=1/C17H21N3O3/c1-23-12-2-3-13-14(9-19-15(13)8-12)16(21)10-20-6-4-11(5-7-20)17(18)22/h2-3,8-9,11,19H,4-7,10H2,1H3,(H2,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7695 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -2.49099	SlogP: 0.1394	Reactive groups: 0

Topological Properties
Globularity: 0.0391376	Sterimol/B1: 2.22459	Sterimol/B2: 3.31207	Sterimol/B3: 3.31264
Sterimol/B4: 6.60298	Sterimol/L: 18.7943

Surface and Volume Properties
Accessible surface: 581.684	Positive charged surface: 417.583	Negative charged surface: 157.562	Volume: 310
Hydrophobic surface: 385.587	Hydrophilic surface: 196.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01928467
IBS-ZINC05187112