MMsINC Database Search


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MMsINC code: MMs00944604

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₂

SMILES:

Brc1cc(C2NC(N=C(C2)c2ccc(OC)cc2)CCC)c(O)cc1

InChI:

InChI=1/C20H23BrN2O2/c1-3-4-20-22-17(13-5-8-15(25-2)9-6-13)12-18(23-20)16-11-14(21)7-10-19(16)24/h5-11,18,20,23-24H,3-4,12H2,1-2H3/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8068 kcal/mol

Physical Properties
Molecular Weight: 403.32 g/mol	logS: -5.05391	SlogP: 4.9087	Reactive groups: 0

Topological Properties
Globularity: 0.073906	Sterimol/B1: 2.28312	Sterimol/B2: 4.10832	Sterimol/B3: 4.57537
Sterimol/B4: 11.6333	Sterimol/L: 16.8683

Surface and Volume Properties
Accessible surface: 648.549	Positive charged surface: 383.427	Negative charged surface: 265.122	Volume: 360.625
Hydrophobic surface: 558.56	Hydrophilic surface: 89.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.