MMsINC Database Search


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MMsINC code: MMs00956325

Type: Neutral
Formula: C₁₆H₂₀BrN₃O₄

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)NCCCOC)C2=O)cc1

InChI:

InChI=1/C16H20BrN3O4/c1-24-9-3-7-18-14(21)4-2-8-20-15(22)12-10-11(17)5-6-13(12)19-16(20)23/h5-6,10H,2-4,7-9H2,1H3,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.62085 kcal/mol

Physical Properties
Molecular Weight: 398.257 g/mol	logS: -3.52297	SlogP: 2.3697	Reactive groups: 0

Topological Properties
Globularity: 0.0366089	Sterimol/B1: 2.94421	Sterimol/B2: 4.21516	Sterimol/B3: 4.89304
Sterimol/B4: 5.16858	Sterimol/L: 21.5651

Surface and Volume Properties
Accessible surface: 639.437	Positive charged surface: 408.714	Negative charged surface: 230.723	Volume: 330
Hydrophobic surface: 487.735	Hydrophilic surface: 151.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.