MMsINC Database Search


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MMsINC code: MMs02918859

Type: Neutral
Formula: C₂₁H₂₁BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)NCCC)-c2ccc(cc2)CC)cc1

InChI:

InChI=1/C21H21BrN2O/c1-3-11-23-21(25)18-13-20(15-7-5-14(4-2)6-8-15)24-19-10-9-16(22)12-17(18)19/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.845 kcal/mol

Physical Properties
Molecular Weight: 397.316 g/mol	logS: -7.12324	SlogP: 5.36647	Reactive groups: 0

Topological Properties
Globularity: 0.0199663	Sterimol/B1: 2.53944	Sterimol/B2: 2.54453	Sterimol/B3: 2.98528
Sterimol/B4: 11.9878	Sterimol/L: 16.113

Surface and Volume Properties
Accessible surface: 665.032	Positive charged surface: 356.322	Negative charged surface: 295.678	Volume: 359.75
Hydrophobic surface: 562.092	Hydrophilic surface: 102.94

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.