MMsINC Database Search


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MMsINC code: MMs01543993

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₃

SMILES:

Brc1ccc(cc1)C(NC(=O)COC(=O)c1cc(N(C)C)ccc1)CC

InChI:

InChI=1/C20H23BrN2O3/c1-4-18(14-8-10-16(21)11-9-14)22-19(24)13-26-20(25)15-6-5-7-17(12-15)23(2)3/h5-12,18H,4,13H2,1-3H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6878 kcal/mol

Physical Properties
Molecular Weight: 419.319 g/mol	logS: -5.25386	SlogP: 4.0349	Reactive groups: 0

Topological Properties
Globularity: 0.0343398	Sterimol/B1: 2.11463	Sterimol/B2: 2.35673	Sterimol/B3: 5.23089
Sterimol/B4: 7.444	Sterimol/L: 21.5349

Surface and Volume Properties
Accessible surface: 691.834	Positive charged surface: 414.809	Negative charged surface: 277.025	Volume: 372.75
Hydrophobic surface: 605.705	Hydrophilic surface: 86.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.