MMsINC Database Search


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MMsINC code: MMs00031598

Type: Neutral
Formula: C₁₈H₂₂BrN₃O₃

SMILES:

Brc1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC(C)(C)C)C2=O)cc1

InChI:

InChI=1/C18H22BrN3O3/c1-18(2,3)9-15(23)21-6-7-22-14(10-21)16(24)20-13-5-4-11(19)8-12(13)17(22)25/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.229 kcal/mol

Physical Properties
Molecular Weight: 408.296 g/mol	logS: -4.83655	SlogP: 2.4904	Reactive groups: 0

Topological Properties
Globularity: 0.0953497	Sterimol/B1: 3.38947	Sterimol/B2: 3.4774	Sterimol/B3: 4.61321
Sterimol/B4: 6.30542	Sterimol/L: 16.9833

Surface and Volume Properties
Accessible surface: 597.626	Positive charged surface: 345.007	Negative charged surface: 252.619	Volume: 342.875
Hydrophobic surface: 441.777	Hydrophilic surface: 155.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.