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MMsINC code: MMs03915546

Type: Neutral
Formula: C₁₉H₂₁Br₂N₃O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1CCNCC1

InChI:

InChI=1/C19H21Br2N3O/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)24(18)12-15(25)11-23-7-5-22-6-8-23/h1-4,9-10,15,22,25H,5-8,11-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6685 kcal/mol

Physical Properties
Molecular Weight: 467.205 g/mol	logS: -5.20738	SlogP: 3.852	Reactive groups: 0

Topological Properties
Globularity: 0.0836969	Sterimol/B1: 2.7694	Sterimol/B2: 3.58304	Sterimol/B3: 3.86627
Sterimol/B4: 10.1755	Sterimol/L: 15.7954

Surface and Volume Properties
Accessible surface: 646.271	Positive charged surface: 333.652	Negative charged surface: 300.895	Volume: 372.5
Hydrophobic surface: 586.294	Hydrophilic surface: 59.977

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03915547
SIAL-ZINC03817819