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CHEMBRIDGE-ZINC02750003

MMsINC code: MMs00715157

Type: Ionized
Formula: C₂₇H₃₂BrN₃O+2

SMILES:

Brc1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C27H30BrN3O/c1-3-31-25-7-5-4-6-22(25)23-16-20(8-10-26(23)31)18-29-12-14-30(15-13-29)19-21-9-11-27(32-2)24(28)17-21/h4-11,16-17H,3,12-15,18-19H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.863 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 494.477 g/mol	logS: -6.52075	SlogP: 3.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0943812	Sterimol/B1: 2.5303	Sterimol/B2: 5.60808	Sterimol/B3: 6.00384
Sterimol/B4: 7.07268	Sterimol/L: 19.4821

Surface and Volume Properties
Accessible surface: 787.061	Positive charged surface: 514.394	Negative charged surface: 260.812	Volume: 470.125
Hydrophobic surface: 724.269	Hydrophilic surface: 62.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Parent related molecule:

MMs00715156
CHEMBRIDGE-ZINC02750003