MMsINC Database Search


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MMsINC code: MMs00785460

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NC

InChI:

InChI=1/C18H17BrN2O3/c1-20-18(23)16(11-12-3-9-15(24-2)10-4-12)21-17(22)13-5-7-14(19)8-6-13/h3-11H,1-2H3,(H,20,23)(H,21,22)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.001 kcal/mol

Physical Properties
Molecular Weight: 389.249 g/mol	logS: -5.18362	SlogP: 2.9746	Reactive groups: 0

Topological Properties
Globularity: 0.0366805	Sterimol/B1: 2.22524	Sterimol/B2: 2.47595	Sterimol/B3: 4.42019
Sterimol/B4: 7.17505	Sterimol/L: 19.8782

Surface and Volume Properties
Accessible surface: 610.129	Positive charged surface: 346.205	Negative charged surface: 263.924	Volume: 330
Hydrophobic surface: 530.541	Hydrophilic surface: 79.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.