MMsINC Database Search


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MMsINC code: MMs01766324

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1ccc(NC(=O)CN2c3c(cccc3)C(=O)C=C2C)cc1

InChI:

InChI=1/C18H15BrN2O2/c1-12-10-17(22)15-4-2-3-5-16(15)21(12)11-18(23)20-14-8-6-13(19)7-9-14/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)=106.051 kcal/mol

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

Topological Properties
Globularity: 0.120075	Sterimol/B1: 2.31307	Sterimol/B2: 3.69198	Sterimol/B3: 4.19496
Sterimol/B4: 8.11312	Sterimol/L: 15.7195

Surface and Volume Properties
Accessible surface: 563.628	Positive charged surface: 257.78	Negative charged surface: 305.848	Volume: 311.125
Hydrophobic surface: 485.634	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.