MMsINC Database Search


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MMsINC code: MMs01100798

Type: Neutral
Formula: C₁₉H₁₈BrN₃O₂

SMILES:

Brc1ccc(OCCn2cc(c3c2cccc3)\C=N\NC(=O)C)cc1

InChI:

InChI=1/C19H18BrN3O2/c1-14(24)22-21-12-15-13-23(19-5-3-2-4-18(15)19)10-11-25-17-8-6-16(20)7-9-17/h2-9,12-13H,10-11H2,1H3,(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7281 kcal/mol

Physical Properties
Molecular Weight: 400.276 g/mol	logS: -4.89663	SlogP: 4.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0678934	Sterimol/B1: 2.5419	Sterimol/B2: 4.11132	Sterimol/B3: 4.75235
Sterimol/B4: 7.75705	Sterimol/L: 20.1297

Surface and Volume Properties
Accessible surface: 656.41	Positive charged surface: 338.562	Negative charged surface: 312.195	Volume: 348.75
Hydrophobic surface: 550.288	Hydrophilic surface: 106.122

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.