MMsINC Database Search


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MMsINC code: MMs02774668

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)COc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9858 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -5.76647	SlogP: 4.32322	Reactive groups: 0

Topological Properties
Globularity: 0.0045541	Sterimol/B1: 2.37082	Sterimol/B2: 2.51602	Sterimol/B3: 2.67069
Sterimol/B4: 7.39253	Sterimol/L: 18.2774

Surface and Volume Properties
Accessible surface: 589.201	Positive charged surface: 297.306	Negative charged surface: 281.114	Volume: 313.125
Hydrophobic surface: 525.315	Hydrophilic surface: 63.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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.