MMsINC Database Search


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MMsINC code: MMs01116161

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1cc(ccc1O)\C=C(\C(=O)NC(C)c1ccccc1)/C#N

InChI:

InChI=1/C18H15BrN2O2/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-17(22)16(19)10-13/h2-10,12,22H,1H3,(H,21,23)/b15-9-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8132 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -5.24734	SlogP: 4.03458	Reactive groups: 0

Topological Properties
Globularity: 0.0788005	Sterimol/B1: 2.70993	Sterimol/B2: 3.30948	Sterimol/B3: 4.86782
Sterimol/B4: 7.60075	Sterimol/L: 15.9722

Surface and Volume Properties
Accessible surface: 565.813	Positive charged surface: 273.681	Negative charged surface: 292.132	Volume: 315.625
Hydrophobic surface: 418.546	Hydrophilic surface: 147.267

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