MMsINC Database Search


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MMsINC code: MMs02187026

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OC(C([NH+](Cc1ccccc1)C)C)c1ccccc1

InChI:

InChI=1/C17H21NO/c1-14(17(19)16-11-7-4-8-12-16)18(2)13-15-9-5-3-6-10-15/h3-12,14,17,19H,13H2,1-2H3/p+1/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7147 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.12451	SlogP: 2.1853	Reactive groups: 0

Topological Properties
Globularity: 0.191393	Sterimol/B1: 2.02751	Sterimol/B2: 2.28846	Sterimol/B3: 5.37705
Sterimol/B4: 7.52104	Sterimol/L: 12.7848

Surface and Volume Properties
Accessible surface: 498.939	Positive charged surface: 326.37	Negative charged surface: 172.569	Volume: 285.125
Hydrophobic surface: 426.869	Hydrophilic surface: 72.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02187025
MDPI-ZINC04293002