MMsINC Database Search


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MMsINC code: MMs01000043

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)c2ccccc2)ccc1C

InChI:

InChI=1/C18H17BrN2O2/c1-12-7-8-14(10-16(12)19)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h2-8,10,13H,9,11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6516 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -4.51551	SlogP: 3.74912	Reactive groups: 0

Topological Properties
Globularity: 0.070842	Sterimol/B1: 3.63998	Sterimol/B2: 3.70048	Sterimol/B3: 3.7796
Sterimol/B4: 6.86127	Sterimol/L: 16.319

Surface and Volume Properties
Accessible surface: 586.981	Positive charged surface: 302.228	Negative charged surface: 284.753	Volume: 316.375
Hydrophobic surface: 522.451	Hydrophilic surface: 64.53

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.