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MMsINC code: MMs02875132

Type: Ionized
Formula: C₁₆H₁₉N₂O+

SMILES:

OCCCc1cc(ccc1)-c1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C16H18N2O/c17-16(18)14-8-6-13(7-9-14)15-5-1-3-12(11-15)4-2-10-19/h1,3,5-9,11,19H,2,4,10H2,(H3,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6399 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -4.27401	SlogP: 0.74287	Reactive groups: 0

Topological Properties
Globularity: 0.0568779	Sterimol/B1: 2.54732	Sterimol/B2: 3.27753	Sterimol/B3: 3.70291
Sterimol/B4: 7.07033	Sterimol/L: 16.2474

Surface and Volume Properties
Accessible surface: 531.169	Positive charged surface: 364.037	Negative charged surface: 163.307	Volume: 269.875
Hydrophobic surface: 354.956	Hydrophilic surface: 176.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs02875131
PUBCHEM-ZINC02135930