MMsINC Database Search


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MMsINC code: MMs00208964

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)N1CCCC1(C(=O)N)c1ccccc1

InChI:

InChI=1/C18H17BrN2O2/c19-15-9-7-13(8-10-15)16(22)21-12-4-11-18(21,17(20)23)14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H2,20,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.14 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -5.11425	SlogP: 3.3774	Reactive groups: 0

Topological Properties
Globularity: 0.234718	Sterimol/B1: 2.29714	Sterimol/B2: 2.98637	Sterimol/B3: 5.89578
Sterimol/B4: 7.26017	Sterimol/L: 15.5666

Surface and Volume Properties
Accessible surface: 543.169	Positive charged surface: 264.576	Negative charged surface: 278.594	Volume: 311.625
Hydrophobic surface: 462.067	Hydrophilic surface: 81.102

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.