MMsINC Database Search


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MMsINC code: MMs00775160

Type: Ionized
Formula: C₂₁H₂₁Cl₂N₂O₂+

SMILES:

Clc1cccc(Cl)c1COc1ccc(cc1OC)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C21H20Cl2N2O2/c1-26-21-11-15(12-24-13-16-5-2-3-10-25-16)8-9-20(21)27-14-17-18(22)6-4-7-19(17)23/h2-11,24H,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6293 kcal/mol

Physical Properties
Molecular Weight: 404.317 g/mol	logS: -5.10091	SlogP: 5.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0791804	Sterimol/B1: 2.27115	Sterimol/B2: 3.03763	Sterimol/B3: 6.10054
Sterimol/B4: 7.67089	Sterimol/L: 20.3258

Surface and Volume Properties
Accessible surface: 704.641	Positive charged surface: 428.086	Negative charged surface: 276.555	Volume: 379
Hydrophobic surface: 663.212	Hydrophilic surface: 41.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00775159
CHEMBRIDGE-ZINC04661544