MMsINC Database Search


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MMsINC code: MMs00956324

Type: Neutral
Formula: C₂₀H₁₉BrClN₃O₃

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)NCCc3ccc(Cl)cc3)C2=O)cc1

InChI:

InChI=1/C20H19BrClN3O3/c21-14-5-8-17-16(12-14)19(27)25(20(28)24-17)11-1-2-18(26)23-10-9-13-3-6-15(22)7-4-13/h3-8,12H,1-2,9-11H2,(H,23,26)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0942 kcal/mol

Physical Properties
Molecular Weight: 464.747 g/mol	logS: -5.74222	SlogP: 4.22927	Reactive groups: 0

Topological Properties
Globularity: 0.0474335	Sterimol/B1: 3.0085	Sterimol/B2: 3.78421	Sterimol/B3: 4.56093
Sterimol/B4: 6.3613	Sterimol/L: 22.2084

Surface and Volume Properties
Accessible surface: 702.276	Positive charged surface: 346.449	Negative charged surface: 355.827	Volume: 382.25
Hydrophobic surface: 563.016	Hydrophilic surface: 139.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.