MMsINC Database Search


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MMsINC code: MMs01396723

Type: Ionized
Formula: C₂₀H₂₂NO₂+

SMILES:

O(C)c1ccc(cc1)C[NH+](Cc1c2c(ccc1O)cccc2)C

InChI:

InChI=1/C20H21NO2/c1-21(13-15-7-10-17(23-2)11-8-15)14-19-18-6-4-3-5-16(18)9-12-20(19)22/h3-12,22H,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1706 kcal/mol

Physical Properties
Molecular Weight: 308.401 g/mol	logS: -4.56615	SlogP: 3.3017	Reactive groups: 0

Topological Properties
Globularity: 0.0821119	Sterimol/B1: 2.4846	Sterimol/B2: 2.67521	Sterimol/B3: 4.52833
Sterimol/B4: 8.03342	Sterimol/L: 15.9141

Surface and Volume Properties
Accessible surface: 569.337	Positive charged surface: 388.075	Negative charged surface: 171.928	Volume: 322.875
Hydrophobic surface: 496.308	Hydrophilic surface: 73.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01396722
ENAMINE-ZINC03362691