MMsINC Database Search


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MMsINC code: MMs01870503

Type: Neutral
Formula: C₁₈H₂₁BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1ccc(OCCCCCC)cc1

InChI:

InChI=1/C18H21BrN2O2/c1-2-3-4-5-12-23-16-9-6-14(7-10-16)18(22)21-17-11-8-15(19)13-20-17/h6-11,13H,2-5,12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8521 kcal/mol

Physical Properties
Molecular Weight: 377.282 g/mol	logS: -5.6234	SlogP: 5.0555	Reactive groups: 0

Topological Properties
Globularity: 0.00693087	Sterimol/B1: 2.39858	Sterimol/B2: 2.44295	Sterimol/B3: 3.6012
Sterimol/B4: 5.91034	Sterimol/L: 23.2708

Surface and Volume Properties
Accessible surface: 643.558	Positive charged surface: 381.009	Negative charged surface: 262.549	Volume: 336
Hydrophobic surface: 561.229	Hydrophilic surface: 82.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.