MMsINC Database Search


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MMsINC code: MMs01649673

Type: Neutral
Formula: C₁₈H₂₀BrNO₂

SMILES:

Brc1ccccc1OCC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H20BrNO2/c1-14(11-12-15-7-3-2-4-8-15)20-18(21)13-22-17-10-6-5-9-16(17)19/h2-10,14H,11-13H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6098 kcal/mol

Physical Properties
Molecular Weight: 362.267 g/mol	logS: -5.05657	SlogP: 3.96537	Reactive groups: 0

Topological Properties
Globularity: 0.0491754	Sterimol/B1: 2.17259	Sterimol/B2: 2.50759	Sterimol/B3: 5.40644
Sterimol/B4: 7.84028	Sterimol/L: 18.0568

Surface and Volume Properties
Accessible surface: 612.166	Positive charged surface: 328.964	Negative charged surface: 283.203	Volume: 325.625
Hydrophobic surface: 553.264	Hydrophilic surface: 58.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.