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MMsINC code: MMs03720123

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

OC(=O)C1[NH+](CCCC1)C(CC)c1cccnc1

InChI:

InChI=1/C14H20N2O2/c1-2-12(11-6-5-8-15-10-11)16-9-4-3-7-13(16)14(17)18/h5-6,8,10,12-13H,2-4,7,9H2,1H3,(H,17,18)/p+1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0753 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.25277	SlogP: 1.1502	Reactive groups: 0

Topological Properties
Globularity: 0.412224	Sterimol/B1: 2.4354	Sterimol/B2: 3.54538	Sterimol/B3: 5.75467
Sterimol/B4: 7.06914	Sterimol/L: 12.0239

Surface and Volume Properties
Accessible surface: 461.337	Positive charged surface: 335.75	Negative charged surface: 125.588	Volume: 256.875
Hydrophobic surface: 349.852	Hydrophilic surface: 111.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03720122
PUBCHEM-ZINC06418859