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MMsINC code: MMs03119019

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

OC1(CC[NH+](CC1)CC(=O)NC1CC1)c1cccnc1

InChI:

InChI=1/C15H21N3O2/c19-14(17-13-3-4-13)11-18-8-5-15(20,6-9-18)12-2-1-7-16-10-12/h1-2,7,10,13,20H,3-6,8-9,11H2,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.466 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -1.04859	SlogP: -0.462	Reactive groups: 0

Topological Properties
Globularity: 0.053682	Sterimol/B1: 2.85049	Sterimol/B2: 3.84025	Sterimol/B3: 3.96855
Sterimol/B4: 4.10874	Sterimol/L: 17.5808

Surface and Volume Properties
Accessible surface: 533.666	Positive charged surface: 407.296	Negative charged surface: 126.371	Volume: 281.75
Hydrophobic surface: 383.355	Hydrophilic surface: 150.311

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:

MMs03119018
PUBCHEM-ZINC04399545