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MMsINC code: MMs00466761

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O=C1N(CCC[NH+](C)C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C15H21N3O2/c1-17(2)9-6-10-18-14(19)13(16-15(18)20)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,16,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9578 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -1.93913	SlogP: -0.31593	Reactive groups: 0

Topological Properties
Globularity: 0.0691116	Sterimol/B1: 3.42007	Sterimol/B2: 3.95352	Sterimol/B3: 4.08673
Sterimol/B4: 4.26958	Sterimol/L: 17.2702

Surface and Volume Properties
Accessible surface: 547.45	Positive charged surface: 401.083	Negative charged surface: 146.368	Volume: 285.375
Hydrophobic surface: 393.54	Hydrophilic surface: 153.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00466760
AURORAFEINCHEMIE-ZINC04073985