MMsINC Database Search


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MMsINC code: MMs00396110

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(C)c1ccccc1CC[NH2+]Cc1cc(OC)ccc1

InChI:

InChI=1/C17H21NO2/c1-19-16-8-5-6-14(12-16)13-18-11-10-15-7-3-4-9-17(15)20-2/h3-9,12,18H,10-11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0467 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.03112	SlogP: 2.27627	Reactive groups: 0

Topological Properties
Globularity: 0.0281895	Sterimol/B1: 2.81953	Sterimol/B2: 3.48302	Sterimol/B3: 3.61931
Sterimol/B4: 6.38935	Sterimol/L: 17.593

Surface and Volume Properties
Accessible surface: 573.248	Positive charged surface: 429.476	Negative charged surface: 143.772	Volume: 293
Hydrophobic surface: 532.705	Hydrophilic surface: 40.543

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

search links for this molecule:

Parent related molecule:

MMs00396109
ASINEX-ZINC04891812