MMsINC Database Search


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MMsINC code: MMs00142799

Type: Neutral
Formula: C₁₈H₂₀Br₂N₂O₂

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN(CCO)C

InChI:

InChI=1/C18H20Br2N2O2/c1-21(6-7-23)10-14(24)11-22-17-4-2-12(19)8-15(17)16-9-13(20)3-5-18(16)22/h2-5,8-9,14,23-24H,6-7,10-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6752 kcal/mol

Physical Properties
Molecular Weight: 456.178 g/mol	logS: -5.08906	SlogP: 3.8709	Reactive groups: 0

Topological Properties
Globularity: 0.109331	Sterimol/B1: 2.97924	Sterimol/B2: 4.601	Sterimol/B3: 4.90619
Sterimol/B4: 7.97195	Sterimol/L: 15.2676

Surface and Volume Properties
Accessible surface: 626.211	Positive charged surface: 322.634	Negative charged surface: 293.79	Volume: 358.125
Hydrophobic surface: 558.136	Hydrophilic surface: 68.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00142800
ASINEX-ZINC00626509