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MMsINC code: MMs03066670

Type: Neutral
Formula: C₂₁H₂₅BrN₂O

SMILES:

Brc1cc(-c2[nH]c3c(cccc3CC)c2CCCCN)c(OC)cc1

InChI:

InChI=1/C21H25BrN2O/c1-3-14-7-6-9-16-17(8-4-5-12-23)21(24-20(14)16)18-13-15(22)10-11-19(18)25-2/h6-7,9-11,13,24H,3-5,8,12,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0942 kcal/mol

Physical Properties
Molecular Weight: 401.348 g/mol	logS: -6.01635	SlogP: 5.44974	Reactive groups: 0

Topological Properties
Globularity: 0.239278	Sterimol/B1: 4.44608	Sterimol/B2: 5.61947	Sterimol/B3: 5.90458
Sterimol/B4: 6.97564	Sterimol/L: 14.3821

Surface and Volume Properties
Accessible surface: 664.501	Positive charged surface: 421.89	Negative charged surface: 238.224	Volume: 373.75
Hydrophobic surface: 559.762	Hydrophilic surface: 104.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03066671
PUBCHEM-ZINC03741019