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MMsINC code: MMs00461672

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=C1N(CC[NH+](C)C)C(=O)C2C1CCc1[nH]c3c(c12)cccc3

InChI:

InChI=1/C18H21N3O2/c1-20(2)9-10-21-17(22)12-7-8-14-15(16(12)18(21)23)11-5-3-4-6-13(11)19-14/h3-6,12,16,19H,7-10H2,1-2H3/p+1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7466 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -2.35564	SlogP: 0.32717	Reactive groups: 0

Topological Properties
Globularity: 0.100877	Sterimol/B1: 2.24484	Sterimol/B2: 5.36184	Sterimol/B3: 5.40035
Sterimol/B4: 5.77964	Sterimol/L: 14.9067

Surface and Volume Properties
Accessible surface: 552.69	Positive charged surface: 416.945	Negative charged surface: 131.731	Volume: 309.25
Hydrophobic surface: 417.168	Hydrophilic surface: 135.522

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

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:

MMs00461671
AURORAFEINCHEMIE-ZINC04026373