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MMsINC code: MMs02078969

Type: Ionized
Formula: C₁₄H₂₂N₃O₂+

SMILES:

O=C(Nc1ccccc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C14H21N3O2/c1-3-17(4-2)11-10-15-13(18)14(19)16-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,15,18)(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6869 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.28746	SlogP: -0.334	Reactive groups: 0

Topological Properties
Globularity: 0.0450938	Sterimol/B1: 2.11939	Sterimol/B2: 2.71166	Sterimol/B3: 4.24331
Sterimol/B4: 6.45535	Sterimol/L: 17.4027

Surface and Volume Properties
Accessible surface: 550.004	Positive charged surface: 375.37	Negative charged surface: 174.634	Volume: 276.625
Hydrophobic surface: 396.113	Hydrophilic surface: 153.891

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

MMs02078968
IFLAB-ZINC05184199