MMsINC Database Search


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MMsINC code: MMs01611101

Type: Neutral
Formula: C₂₀H₂₀BrNO₃

SMILES:

Brc1cc(CN(C(=O)Cc2c3c(oc2)cc(cc3)C)C)c(OC)cc1

InChI:

InChI=1/C20H20BrNO3/c1-13-4-6-17-15(12-25-19(17)8-13)10-20(23)22(2)11-14-9-16(21)5-7-18(14)24-3/h4-9,12H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3909 kcal/mol

Physical Properties
Molecular Weight: 402.288 g/mol	logS: -6.31441	SlogP: 4.97979	Reactive groups: 0

Topological Properties
Globularity: 0.072524	Sterimol/B1: 2.89041	Sterimol/B2: 4.82425	Sterimol/B3: 5.18365
Sterimol/B4: 6.59158	Sterimol/L: 17.3921

Surface and Volume Properties
Accessible surface: 638.82	Positive charged surface: 372.214	Negative charged surface: 263.539	Volume: 349.75
Hydrophobic surface: 600.057	Hydrophilic surface: 38.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.