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MMsINC code: MMs02819806

Type: Neutral
Formula: C₁₆H₁₉BrN₂O₂

SMILES:

BrC=1C(=O)N(CCCc2ccccc2)C(=O)NC=1CCC

InChI:

InChI=1/C16H19BrN2O2/c1-2-7-13-14(17)15(20)19(16(21)18-13)11-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8464 kcal/mol

Physical Properties
Molecular Weight: 351.244 g/mol	logS: -4.52043	SlogP: 3.68647	Reactive groups: 0

Topological Properties
Globularity: 0.0683922	Sterimol/B1: 3.11424	Sterimol/B2: 3.78055	Sterimol/B3: 4.4421
Sterimol/B4: 5.15411	Sterimol/L: 17.6948

Surface and Volume Properties
Accessible surface: 570.398	Positive charged surface: 313.583	Negative charged surface: 256.816	Volume: 302.375
Hydrophobic surface: 457.111	Hydrophilic surface: 113.287

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.