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MMsINC code: MMs00750437

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(CCOCC[NH2+]Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-3-7-16(8-4-1)15-18-11-12-19-13-14-20-17-9-5-2-6-10-17/h1-10,18H,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9288 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.08835	SlogP: 2.112	Reactive groups: 0

Topological Properties
Globularity: 0.119992	Sterimol/B1: 2.46005	Sterimol/B2: 2.68106	Sterimol/B3: 4.7928
Sterimol/B4: 9.16635	Sterimol/L: 14.0985

Surface and Volume Properties
Accessible surface: 579.944	Positive charged surface: 402.538	Negative charged surface: 177.406	Volume: 296.375
Hydrophobic surface: 547.665	Hydrophilic surface: 32.279

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00750436
CHEMBRIDGE-ZINC03002045