MMsINC Database Search


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MMsINC code: MMs03820287

Type: Neutral
Formula: C₁₈H₁₈BrClN₂O

SMILES:

Brc1cc(NC2CCN(CC2)C(=O)c2cc(Cl)ccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7811 kcal/mol

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

Topological Properties
Globularity: 0.102571	Sterimol/B1: 2.95306	Sterimol/B2: 3.9321	Sterimol/B3: 5.23035
Sterimol/B4: 6.75749	Sterimol/L: 16.3333

Surface and Volume Properties
Accessible surface: 603.515	Positive charged surface: 285.322	Negative charged surface: 318.192	Volume: 330.625
Hydrophobic surface: 554.08	Hydrophilic surface: 49.435

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.