MMsINC Database Search


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MMsINC code: MMs02235415

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

Oc1cc2c3cc(ccc3ccc2cc1)C(O)C[NH+](CC)CC

InChI:

InChI=1/C20H23NO2/c1-3-21(4-2)13-20(23)16-8-7-14-5-6-15-9-10-17(22)12-19(15)18(14)11-16/h5-12,20,22-23H,3-4,13H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9328 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -5.07763	SlogP: 2.7522	Reactive groups: 0

Topological Properties
Globularity: 0.045238	Sterimol/B1: 2.93383	Sterimol/B2: 3.33353	Sterimol/B3: 4.51467
Sterimol/B4: 7.29524	Sterimol/L: 16.1161

Surface and Volume Properties
Accessible surface: 580.746	Positive charged surface: 369.983	Negative charged surface: 189.426	Volume: 325.875
Hydrophobic surface: 446.224	Hydrophilic surface: 134.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02235414
NCID-ZINC01577017