MMsINC Database Search


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MMsINC code: MMs02163280

Type: Ionized
Formula: C₁₇H₂₀BrClNO₂+

SMILES:

Brc1cc(Cl)cc(C)c1OCC(O)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C17H19BrClNO2/c1-12-7-14(19)8-16(18)17(12)22-11-15(21)10-20-9-13-5-3-2-4-6-13/h2-8,15,20-21H,9-11H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4156 kcal/mol

Physical Properties
Molecular Weight: 385.709 g/mol	logS: -4.72832	SlogP: 3.18062	Reactive groups: 0

Topological Properties
Globularity: 0.0330366	Sterimol/B1: 1.99719	Sterimol/B2: 2.33207	Sterimol/B3: 4.02748
Sterimol/B4: 7.27737	Sterimol/L: 19.2062

Surface and Volume Properties
Accessible surface: 612.069	Positive charged surface: 319.762	Negative charged surface: 292.307	Volume: 332.375
Hydrophobic surface: 563.001	Hydrophilic surface: 49.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02163279
MAYBRIDGE-ZINC04299505