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MMsINC code: MMs02313763

Type: Ionized
Formula: C₁₄H₂₁N₂O₃+

SMILES:

O1CCN(CC1)C(=O)C([NH3+])Cc1ccc(OC)cc1

InChI:

InChI=1/C14H20N2O3/c1-18-12-4-2-11(3-5-12)10-13(15)14(17)16-6-8-19-9-7-16/h2-5,13H,6-10,15H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8239 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -1.49532	SlogP: -0.29303	Reactive groups: 0

Topological Properties
Globularity: 0.058045	Sterimol/B1: 3.27929	Sterimol/B2: 3.33208	Sterimol/B3: 3.41095
Sterimol/B4: 5.62374	Sterimol/L: 16.5723

Surface and Volume Properties
Accessible surface: 510.849	Positive charged surface: 404.268	Negative charged surface: 106.581	Volume: 266.375
Hydrophobic surface: 405.458	Hydrophilic surface: 105.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02313762
NCID-ZINC01679150