MMsINC Database Search


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MMsINC code: MMs00142801

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5115 kcal/mol

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

Topological Properties
Globularity: 0.124376	Sterimol/B1: 2.9452	Sterimol/B2: 5.00786	Sterimol/B3: 5.49379
Sterimol/B4: 7.89344	Sterimol/L: 14.7115

Surface and Volume Properties
Accessible surface: 631.043	Positive charged surface: 317.753	Negative charged surface: 302.533	Volume: 359.75
Hydrophobic surface: 556.504	Hydrophilic surface: 74.539

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

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Ions/Tautomers related molecules

MMs00142802
ASINEX-ZINC00626512