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MMsINC code: MMs00728568

Type: Neutral
Formula: C₁₈H₂₇BrN₂O₄

SMILES:

Brc1cc(cc(OC)c1OCC(=O)N1CCOCC1)CNCCCC

InChI:

InChI=1/C18H27BrN2O4/c1-3-4-5-20-12-14-10-15(19)18(16(11-14)23-2)25-13-17(22)21-6-8-24-9-7-21/h10-11,20H,3-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9261 kcal/mol

Physical Properties
Molecular Weight: 415.328 g/mol	logS: -3.71879	SlogP: 2.8514	Reactive groups: 0

Topological Properties
Globularity: 0.0387712	Sterimol/B1: 3.02604	Sterimol/B2: 4.98943	Sterimol/B3: 5.40741
Sterimol/B4: 5.538	Sterimol/L: 21.7058

Surface and Volume Properties
Accessible surface: 698.212	Positive charged surface: 514.689	Negative charged surface: 183.523	Volume: 368.875
Hydrophobic surface: 597.164	Hydrophilic surface: 101.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00728569
CHEMBRIDGE-ZINC02861968