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MMsINC code: MMs00766241

Type: Ionized
Formula: C₂₁H₂₇BrN₂O₂+2

SMILES:

Brc1cc(C[NH+]2CC[NH+](CC2)C\C=C\c2ccccc2)c(O)c(OC)c1

InChI:

InChI=1/C21H25BrN2O2/c1-26-20-15-19(22)14-18(21(20)25)16-24-12-10-23(11-13-24)9-5-8-17-6-3-2-4-7-17/h2-8,14-15,25H,9-13,16H2,1H3/p+2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.067 kcal/mol

Physical Properties
Molecular Weight: 419.363 g/mol	logS: -4.30682	SlogP: 1.4265	Reactive groups: 0

Topological Properties
Globularity: 0.0883631	Sterimol/B1: 2.57043	Sterimol/B2: 3.63763	Sterimol/B3: 6.24134
Sterimol/B4: 7.59569	Sterimol/L: 19.5801

Surface and Volume Properties
Accessible surface: 690.659	Positive charged surface: 465.509	Negative charged surface: 225.149	Volume: 388.625
Hydrophobic surface: 613.753	Hydrophilic surface: 76.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00766240
CHEMBRIDGE-ZINC04197856