MMsINC Database Search


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MMsINC code: MMs00951780

Type: Neutral
Formula: C₂₂H₂₂BrClN₄O₃

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)N3CCN(CC3)c3ccc(Cl)cc3)C2=O)cc1

InChI:

InChI=1/C22H22BrClN4O3/c23-15-3-8-19-18(14-15)21(30)28(22(31)25-19)9-1-2-20(29)27-12-10-26(11-13-27)17-6-4-16(24)5-7-17/h3-8,14H,1-2,9-13H2,(H,25,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.577 kcal/mol

Physical Properties
Molecular Weight: 505.8 g/mol	logS: -5.67745	SlogP: 4.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0461105	Sterimol/B1: 2.53975	Sterimol/B2: 3.99037	Sterimol/B3: 4.56156
Sterimol/B4: 5.21144	Sterimol/L: 23.8443

Surface and Volume Properties
Accessible surface: 734.046	Positive charged surface: 387.951	Negative charged surface: 346.095	Volume: 414.875
Hydrophobic surface: 599.388	Hydrophilic surface: 134.658

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

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Ions/Tautomers related molecules: no related molecules available.