MMsINC Database Search


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MMsINC code: MMs00937221

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)CN2C=Cc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C18H15BrN2O2/c1-12-10-14(19)6-7-16(12)20-17(22)11-21-9-8-13-4-2-3-5-15(13)18(21)23/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1162 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -5.06728	SlogP: 3.82272	Reactive groups: 0

Topological Properties
Globularity: 0.0680532	Sterimol/B1: 2.40539	Sterimol/B2: 3.55242	Sterimol/B3: 4.10292
Sterimol/B4: 7.10353	Sterimol/L: 16.9515

Surface and Volume Properties
Accessible surface: 573.833	Positive charged surface: 283.304	Negative charged surface: 290.528	Volume: 311.625
Hydrophobic surface: 509.777	Hydrophilic surface: 64.056

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.