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MMsINC code: MMs03123176

Type: Neutral
Formula: C₁₉H₁₈Br₂N₂O

SMILES:

Brc1cc(Br)cc(\C=N/c2c3CCCCc3nc3c2CCC3)c1O

InChI:

InChI=1/C19H18Br2N2O/c20-12-8-11(19(24)15(21)9-12)10-22-18-13-4-1-2-6-16(13)23-17-7-3-5-14(17)18/h8-10,24H,1-7H2/b22-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.211 kcal/mol

Physical Properties
Molecular Weight: 450.174 g/mol	logS: -5.53271	SlogP: 5.43018	Reactive groups: 0

Topological Properties
Globularity: 0.289137	Sterimol/B1: 3.46235	Sterimol/B2: 4.67057	Sterimol/B3: 4.86542
Sterimol/B4: 6.66362	Sterimol/L: 13.7735

Surface and Volume Properties
Accessible surface: 553.956	Positive charged surface: 301.24	Negative charged surface: 252.715	Volume: 343
Hydrophobic surface: 487.966	Hydrophilic surface: 65.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.