MMsINC Database Search


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MMsINC code: MMs00833773

Type: Ionized
Formula: C₂₀H₂₀ClN₂O+

SMILES:

Clc1ccc(cc1)COc1ccccc1C[NH2+]Cc1cccnc1

InChI:

InChI=1/C20H19ClN2O/c21-19-9-7-16(8-10-19)15-24-20-6-2-1-5-18(20)14-23-13-17-4-3-11-22-12-17/h1-12,23H,13-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7926 kcal/mol

Physical Properties
Molecular Weight: 339.846 g/mol	logS: -4.16332	SlogP: 4.3768	Reactive groups: 0

Topological Properties
Globularity: 0.148373	Sterimol/B1: 3.20749	Sterimol/B2: 3.99891	Sterimol/B3: 4.57814
Sterimol/B4: 6.19941	Sterimol/L: 14.4002

Surface and Volume Properties
Accessible surface: 571.977	Positive charged surface: 352.374	Negative charged surface: 219.603	Volume: 338.125
Hydrophobic surface: 536.285	Hydrophilic surface: 35.692

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:

MMs00833772
CHEMDIV-ZINC00119163