MMsINC Database Search


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MMsINC code: MMs03035720

Type: Neutral
Formula: C₁₈H₂₂BrNO₂

SMILES:

Brc1ccc(OCC(=O)NC2C3CC4CC2CC(C3)C4)cc1

InChI:

InChI=1/C18H22BrNO2/c19-15-1-3-16(4-2-15)22-10-17(21)20-18-13-6-11-5-12(8-13)9-14(18)7-11/h1-4,11-14,18H,5-10H2,(H,20,21)/t11-,12+,13-,14+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7482 kcal/mol

Physical Properties
Molecular Weight: 364.283 g/mol	logS: -5.39926	SlogP: 3.7688	Reactive groups: 0

Topological Properties
Globularity: 0.0634269	Sterimol/B1: 2.61485	Sterimol/B2: 3.86593	Sterimol/B3: 4.00734
Sterimol/B4: 5.26929	Sterimol/L: 17.9341

Surface and Volume Properties
Accessible surface: 569.704	Positive charged surface: 344.049	Negative charged surface: 225.655	Volume: 315.125
Hydrophobic surface: 527.008	Hydrophilic surface: 42.696

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.