MMsINC Database Search


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MMsINC code: MMs00721347

Type: Neutral
Formula: C₁₈H₁₈BrClN₂O₂

SMILES:

Brc1cc(C(=O)Nc2cc(NC(=O)CCCC)ccc2)c(Cl)cc1

InChI:

InChI=1/C18H18BrClN2O2/c1-2-3-7-17(23)21-13-5-4-6-14(11-13)22-18(24)15-10-12(19)8-9-16(15)20/h4-6,8-11H,2-3,7H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.926 kcal/mol

Physical Properties
Molecular Weight: 409.711 g/mol	logS: -6.62121	SlogP: 5.4835	Reactive groups: 0

Topological Properties
Globularity: 0.0185434	Sterimol/B1: 2.72367	Sterimol/B2: 3.25343	Sterimol/B3: 4.20323
Sterimol/B4: 8.83947	Sterimol/L: 18.146

Surface and Volume Properties
Accessible surface: 647.765	Positive charged surface: 331.803	Negative charged surface: 315.962	Volume: 341
Hydrophobic surface: 552.438	Hydrophilic surface: 95.327

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.