MMsINC Database Search


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MMsINC code: MMs00334331

Type: Ionized
Formula: C₂₁H₂₁Cl₂N₂O₂+

SMILES:

Clc1cc(Cl)ccc1COc1ccc(cc1OC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C21H20Cl2N2O2/c1-26-21-10-16(13-25-12-15-6-8-24-9-7-15)2-5-20(21)27-14-17-3-4-18(22)11-19(17)23/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)=75.7895 kcal/mol

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

Topological Properties
Globularity: 0.0651083	Sterimol/B1: 2.24588	Sterimol/B2: 3.88069	Sterimol/B3: 4.56764
Sterimol/B4: 9.0327	Sterimol/L: 20.5664

Surface and Volume Properties
Accessible surface: 702.649	Positive charged surface: 429.638	Negative charged surface: 273.011	Volume: 378.75
Hydrophobic surface: 648.426	Hydrophilic surface: 54.223

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:

MMs00334330
ASINEX-ZINC04413563