MMsINC Database Search


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MMsINC code: MMs01819643

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)CC(C(OCC)=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17BrN2O2/c1-2-23-18(22)14(11-12-7-9-13(19)10-8-12)17-20-15-5-3-4-6-16(15)21-17/h3-10,14H,2,11H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7004 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -5.20113	SlogP: 4.21477	Reactive groups: 0

Topological Properties
Globularity: 0.126734	Sterimol/B1: 2.59157	Sterimol/B2: 4.6177	Sterimol/B3: 5.87155
Sterimol/B4: 7.04368	Sterimol/L: 15.6187

Surface and Volume Properties
Accessible surface: 597.014	Positive charged surface: 316.245	Negative charged surface: 280.769	Volume: 320
Hydrophobic surface: 519.305	Hydrophilic surface: 77.709

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: no related molecules available.