MMsINC Database Search


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MMsINC code: MMs00334303

Type: Ionized
Formula: C₂₁H₂₁Cl₂N₂O₂+

SMILES:

Clc1cc(cc(OC)c1OCc1ccc(Cl)cc1)C[NH2+]Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.805 kcal/mol

Physical Properties
Molecular Weight: 404.317 g/mol	logS: -4.94799	SlogP: 5.0388	Reactive groups: 0

Topological Properties
Globularity: 0.059444	Sterimol/B1: 2.27584	Sterimol/B2: 4.06868	Sterimol/B3: 4.17152
Sterimol/B4: 8.33823	Sterimol/L: 20.6535

Surface and Volume Properties
Accessible surface: 690.966	Positive charged surface: 425.668	Negative charged surface: 265.298	Volume: 380.375
Hydrophobic surface: 627.375	Hydrophilic surface: 63.591

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

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Parent related molecule:

MMs00334302
ASINEX-ZINC04413537