MMsINC Database Search


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MMsINC code: MMs00407368

Type: Neutral
Formula: C₁₈H₂₃BrN₂O₃

SMILES:

Brc1cc(cc(OC)c1OCc1cccnc1)CNC(CO)(C)C

InChI:

InChI=1/C18H23BrN2O3/c1-18(2,12-22)21-10-14-7-15(19)17(16(8-14)23-3)24-11-13-5-4-6-20-9-13/h4-9,21-22H,10-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1134 kcal/mol

Physical Properties
Molecular Weight: 395.297 g/mol	logS: -3.27817	SlogP: 3.825	Reactive groups: 0

Topological Properties
Globularity: 0.0384733	Sterimol/B1: 2.44189	Sterimol/B2: 4.18046	Sterimol/B3: 4.46997
Sterimol/B4: 6.4746	Sterimol/L: 19.1251

Surface and Volume Properties
Accessible surface: 635.576	Positive charged surface: 432.732	Negative charged surface: 202.845	Volume: 349.625
Hydrophobic surface: 509.232	Hydrophilic surface: 126.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00407369
ASINEX-ZINC04942938