MMsINC Database Search


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MMsINC code: MMs00745211

Type: Neutral
Formula: C₁₉H₁₈BrNO₂

SMILES:

Brc1cc(cc(C)c1OCCOc1c2ncccc2ccc1)C

InChI:

InChI=1/C19H18BrNO2/c1-13-11-14(2)19(16(20)12-13)23-10-9-22-17-7-3-5-15-6-4-8-21-18(15)17/h3-8,11-12H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.054 kcal/mol

Physical Properties
Molecular Weight: 372.262 g/mol	logS: -5.5933	SlogP: 5.07194	Reactive groups: 0

Topological Properties
Globularity: 0.0235845	Sterimol/B1: 3.29156	Sterimol/B2: 3.34436	Sterimol/B3: 4.4532
Sterimol/B4: 5.95756	Sterimol/L: 17.1623

Surface and Volume Properties
Accessible surface: 594.679	Positive charged surface: 341.675	Negative charged surface: 247.584	Volume: 327.5
Hydrophobic surface: 576.564	Hydrophilic surface: 18.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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.