MMsINC Database Search


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MMsINC code: MMs01807818

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₃

SMILES:

Brc1cc(ccc1O)-c1oc2c(n1)cc(NC(=O)CC(C)C)cc2

InChI:

InChI=1/C18H17BrN2O3/c1-10(2)7-17(23)20-12-4-6-16-14(9-12)21-18(24-16)11-3-5-15(22)13(19)8-11/h3-6,8-10,22H,7H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7506 kcal/mol

Physical Properties
Molecular Weight: 389.249 g/mol	logS: -6.87065	SlogP: 4.9475	Reactive groups: 0

Topological Properties
Globularity: 0.0238765	Sterimol/B1: 2.62011	Sterimol/B2: 3.9407	Sterimol/B3: 4.59346
Sterimol/B4: 6.9427	Sterimol/L: 18.744

Surface and Volume Properties
Accessible surface: 617.386	Positive charged surface: 344.233	Negative charged surface: 273.153	Volume: 325.75
Hydrophobic surface: 461.934	Hydrophilic surface: 155.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.