MMsINC Database Search


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MMsINC code: MMs01697654

Type: Ionized
Formula: C₂₀H₂₂NO₂+

SMILES:

O(C)c1ccccc1C[NH+](Cc1c2c(ccc1O)cccc2)C

InChI:

InChI=1/C20H21NO2/c1-21(13-16-8-4-6-10-20(16)23-2)14-18-17-9-5-3-7-15(17)11-12-19(18)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)=58.5547 kcal/mol

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

Topological Properties
Globularity: 0.070134	Sterimol/B1: 2.3801	Sterimol/B2: 3.8972	Sterimol/B3: 4.2805
Sterimol/B4: 6.83096	Sterimol/L: 14.8175

Surface and Volume Properties
Accessible surface: 562.74	Positive charged surface: 380.683	Negative charged surface: 173.141	Volume: 323.5
Hydrophobic surface: 498.893	Hydrophilic surface: 63.847

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:

MMs01697653
ENAMINE-ZINC06787772