MMsINC Database Search


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MMsINC code: MMs00668860

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1cc2c(N(CC(=O)Nc3ccccc3)C(=CC2=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.932 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -5.43159	SlogP: 3.9943	Reactive groups: 1

Topological Properties
Globularity: 0.117411	Sterimol/B1: 2.32713	Sterimol/B2: 3.65908	Sterimol/B3: 3.76851
Sterimol/B4: 9.29992	Sterimol/L: 15.2718

Surface and Volume Properties
Accessible surface: 562.985	Positive charged surface: 259.496	Negative charged surface: 303.489	Volume: 310.75
Hydrophobic surface: 484.991	Hydrophilic surface: 77.994

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.