MMsINC Database Search


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MMsINC code: MMs01504713

Type: Neutral
Formula: C₁₈H₁₉BrClN₃O

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(Cl)ccc1N1CCN(CC1)C

InChI:

InChI=1/C18H19BrClN3O/c1-22-7-9-23(10-8-22)17-6-5-15(20)12-16(17)21-18(24)13-3-2-4-14(19)11-13/h2-6,11-12H,7-10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.682 kcal/mol

Physical Properties
Molecular Weight: 408.727 g/mol	logS: -5.15369	SlogP: 4.1066	Reactive groups: 0

Topological Properties
Globularity: 0.0890487	Sterimol/B1: 3.09808	Sterimol/B2: 3.47434	Sterimol/B3: 3.84799
Sterimol/B4: 11.0873	Sterimol/L: 14.2037

Surface and Volume Properties
Accessible surface: 609.151	Positive charged surface: 332.767	Negative charged surface: 276.384	Volume: 342.25
Hydrophobic surface: 565.724	Hydrophilic surface: 43.427

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

MMs01504714
ENAMINE-ZINC03553022