MMsINC Database Search


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MMsINC code: MMs00747084

Type: Neutral
Formula: C₂₁H₂₂BrNO₃

SMILES:

Brc1cc(cc(C)c1OCCOCCOc1c2ncccc2ccc1)C

InChI:

InChI=1/C21H22BrNO3/c1-15-13-16(2)21(18(22)14-15)26-12-10-24-9-11-25-19-7-3-5-17-6-4-8-23-20(17)19/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.363 kcal/mol

Physical Properties
Molecular Weight: 416.315 g/mol	logS: -5.73594	SlogP: 5.08854	Reactive groups: 0

Topological Properties
Globularity: 0.0835259	Sterimol/B1: 2.64553	Sterimol/B2: 4.05776	Sterimol/B3: 5.19819
Sterimol/B4: 7.82841	Sterimol/L: 17.3864

Surface and Volume Properties
Accessible surface: 683.341	Positive charged surface: 421.212	Negative charged surface: 256.448	Volume: 370.625
Hydrophobic surface: 657.846	Hydrophilic surface: 25.495

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.