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MMsINC code: MMs02121354

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O(CC(O)C[NH2+]CCCOC)c1c2cc([nH]c2ccc1)C

InChI:

InChI=1/C16H24N2O3/c1-12-9-14-15(18-12)5-3-6-16(14)21-11-13(19)10-17-7-4-8-20-2/h3,5-6,9,13,17-19H,4,7-8,10-11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7151 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -1.92297	SlogP: 0.81592	Reactive groups: 0

Topological Properties
Globularity: 0.016299	Sterimol/B1: 2.33729	Sterimol/B2: 2.92133	Sterimol/B3: 3.0994
Sterimol/B4: 8.2596	Sterimol/L: 19.715

Surface and Volume Properties
Accessible surface: 616.479	Positive charged surface: 473.399	Negative charged surface: 137.331	Volume: 303.5
Hydrophobic surface: 517.148	Hydrophilic surface: 99.331

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02121353
KEYORGANICS-ZINC04084740