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MMsINC code: MMs01270447

Type: Ionized
Formula: C₁₆H₂₄N₃O₂+

SMILES:

O=C(N)C1CC[NH+](CC1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H23N3O2/c1-12(13-5-3-2-4-6-13)18-15(20)11-19-9-7-14(8-10-19)16(17)21/h2-6,12,14H,7-11H2,1H3,(H2,17,21)(H,18,20)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1239 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.31914	SlogP: -0.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0535333	Sterimol/B1: 1.97739	Sterimol/B2: 2.85399	Sterimol/B3: 4.33782
Sterimol/B4: 6.43289	Sterimol/L: 18.1874

Surface and Volume Properties
Accessible surface: 565.402	Positive charged surface: 399.6	Negative charged surface: 165.803	Volume: 299.375
Hydrophobic surface: 394.211	Hydrophilic surface: 171.191

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

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Parent related molecule:

MMs01270446
ENAMINE-ZINC02643575