MMsINC Database Search


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MMsINC code: MMs00743830

Type: Neutral
Formula: C₁₇H₁₈BrClN₂O

SMILES:

Brc1cc(C(=O)Nc2ccc(N(CC)CC)cc2)c(Cl)cc1

InChI:

InChI=1/C17H18BrClN2O/c1-3-21(4-2)14-8-6-13(7-9-14)20-17(22)15-11-12(18)5-10-16(15)19/h5-11H,3-4H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3905 kcal/mol

Physical Properties
Molecular Weight: 381.701 g/mol	logS: -5.76138	SlogP: 5.201	Reactive groups: 0

Topological Properties
Globularity: 0.0244361	Sterimol/B1: 2.38925	Sterimol/B2: 2.64089	Sterimol/B3: 3.35778
Sterimol/B4: 7.38134	Sterimol/L: 16.4849

Surface and Volume Properties
Accessible surface: 591.899	Positive charged surface: 292.44	Negative charged surface: 299.459	Volume: 325.625
Hydrophobic surface: 504.381	Hydrophilic surface: 87.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.