MMsINC Database Search


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MMsINC code: MMs01712472

Type: Neutral
Formula: C₁₇H₂₃BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OC(C(=O)NC1CCCC(C)C1C)C)=O

InChI:

InChI=1/C17H23BrN2O3/c1-10-5-4-6-15(11(10)2)20-16(21)12(3)23-17(22)13-7-14(18)9-19-8-13/h7-12,15H,4-6H2,1-3H3,(H,20,21)/t10-,11+,12+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3074 kcal/mol

Physical Properties
Molecular Weight: 383.286 g/mol	logS: -4.28677	SlogP: 3.3303	Reactive groups: 0

Topological Properties
Globularity: 0.0809029	Sterimol/B1: 2.82547	Sterimol/B2: 3.54535	Sterimol/B3: 4.24957
Sterimol/B4: 5.84691	Sterimol/L: 18.3093

Surface and Volume Properties
Accessible surface: 599.745	Positive charged surface: 358.321	Negative charged surface: 241.424	Volume: 331.625
Hydrophobic surface: 470.571	Hydrophilic surface: 129.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.