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MMsINC code: MMs03059894

Type: Neutral
Formula: C₂₀H₂₅BrN₂O₃

SMILES:

Brc1cc(OC)c(OC)cc1C(N1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C20H25BrN2O3/c1-24-17-7-5-4-6-14(17)20(23-10-8-22-9-11-23)15-12-18(25-2)19(26-3)13-16(15)21/h4-7,12-13,20,22H,8-11H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.251 kcal/mol

Physical Properties
Molecular Weight: 421.335 g/mol	logS: -4.18154	SlogP: 3.565	Reactive groups: 0

Topological Properties
Globularity: 0.368471	Sterimol/B1: 1.9992	Sterimol/B2: 5.85833	Sterimol/B3: 6.0255
Sterimol/B4: 8.00874	Sterimol/L: 14.3746

Surface and Volume Properties
Accessible surface: 592.702	Positive charged surface: 436.222	Negative charged surface: 156.48	Volume: 370.625
Hydrophobic surface: 543.507	Hydrophilic surface: 49.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03059895
PUBCHEM-ZINC03728473