MMsINC Database Search


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MMsINC code: MMs03134255

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₂

SMILES:

Brc1cc(\C=N\c2ccc(N3CCOCC3)cc2)c(OCC)cc1

InChI:

InChI=1/C19H21BrN2O2/c1-2-24-19-8-3-16(20)13-15(19)14-21-17-4-6-18(7-5-17)22-9-11-23-12-10-22/h3-8,13-14H,2,9-12H2,1H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.866 kcal/mol

Physical Properties
Molecular Weight: 389.293 g/mol	logS: -4.99649	SlogP: 4.435	Reactive groups: 0

Topological Properties
Globularity: 0.0248381	Sterimol/B1: 2.3844	Sterimol/B2: 2.4947	Sterimol/B3: 3.57434
Sterimol/B4: 9.76372	Sterimol/L: 17.3653

Surface and Volume Properties
Accessible surface: 625.327	Positive charged surface: 397.277	Negative charged surface: 228.05	Volume: 343.25
Hydrophobic surface: 563.439	Hydrophilic surface: 61.888

Pharmacophoric Properties
Hydrogen bond donors: 0	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.