MMsINC Database Search


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MMsINC code: MMs01135777

Type: Neutral
Formula: C₁₉H₂₂BrN₃O₂

SMILES:

BrC=1C=Cc2n(C=1)c(NC(C)(C)C)c(n2)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-9-7-13(20)11-23(16)18)12-6-8-14(24-4)15(10-12)25-5/h6-11,22H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=322.646 kcal/mol

Physical Properties
Molecular Weight: 404.308 g/mol	logS: -5.36009	SlogP: 5.1067	Reactive groups: 0

Topological Properties
Globularity: 0.0724729	Sterimol/B1: 2.47124	Sterimol/B2: 4.45395	Sterimol/B3: 4.63345
Sterimol/B4: 6.521	Sterimol/L: 16.6188

Surface and Volume Properties
Accessible surface: 603.034	Positive charged surface: 374.742	Negative charged surface: 228.292	Volume: 349.5
Hydrophobic surface: 522.641	Hydrophilic surface: 80.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.