MMsINC Database Search


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MMsINC code: MMs01965412

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂

SMILES:

Brc1ccc(cc1)CN1c2c(cccc2)C(=O)N(CC)C1=O

InChI:

InChI=1/C17H15BrN2O2/c1-2-19-16(21)14-5-3-4-6-15(14)20(17(19)22)11-12-7-9-13(18)10-8-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9179 kcal/mol

Physical Properties
Molecular Weight: 359.223 g/mol	logS: -4.91142	SlogP: 4.3178	Reactive groups: 0

Topological Properties
Globularity: 0.129982	Sterimol/B1: 2.7206	Sterimol/B2: 3.3158	Sterimol/B3: 4.66744
Sterimol/B4: 8.46351	Sterimol/L: 14.1113

Surface and Volume Properties
Accessible surface: 531.756	Positive charged surface: 265.433	Negative charged surface: 266.323	Volume: 300.625
Hydrophobic surface: 451.61	Hydrophilic surface: 80.146

Pharmacophoric Properties
Hydrogen bond donors: 0	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.