MMsINC Database Search


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MMsINC code: MMs03894120

Type: Neutral
Formula: C₁₈H₁₈BrClN₂O

SMILES:

Brc1ccccc1NC1CCN(CC1)C(=O)c1cc(Cl)ccc1

InChI:

InChI=1/C18H18BrClN2O/c19-16-6-1-2-7-17(16)21-15-8-10-22(11-9-15)18(23)13-4-3-5-14(20)12-13/h1-7,12,15,21H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9115 kcal/mol

Physical Properties
Molecular Weight: 393.712 g/mol	logS: -5.39288	SlogP: 4.8192	Reactive groups: 0

Topological Properties
Globularity: 0.0809863	Sterimol/B1: 3.33427	Sterimol/B2: 4.04541	Sterimol/B3: 4.89406
Sterimol/B4: 5.84676	Sterimol/L: 17.1017

Surface and Volume Properties
Accessible surface: 595.02	Positive charged surface: 281.108	Negative charged surface: 313.913	Volume: 331.25
Hydrophobic surface: 559.63	Hydrophilic surface: 35.39

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.