MMsINC Database Search


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MMsINC code: MMs02724463

Type: Neutral
Formula: C₁₈H₁₅BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCC

InChI:

InChI=1/C18H15BrN2O/c1-2-20-18(22)15-11-17(12-6-5-7-13(19)10-12)21-16-9-4-3-8-14(15)16/h3-11H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9939 kcal/mol

Physical Properties
Molecular Weight: 355.235 g/mol	logS: -5.93233	SlogP: 4.414	Reactive groups: 0

Topological Properties
Globularity: 0.00930927	Sterimol/B1: 2.42582	Sterimol/B2: 2.54747	Sterimol/B3: 3.11912
Sterimol/B4: 10.8359	Sterimol/L: 13.626

Surface and Volume Properties
Accessible surface: 569.064	Positive charged surface: 277.412	Negative charged surface: 280.539	Volume: 306.625
Hydrophobic surface: 491.677	Hydrophilic surface: 77.387

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.