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MMsINC code: MMs00956350

Type: Neutral
Formula: C₁₉H₂₇BrN₄O₃

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)NCCCN(CC)CC)C2=O)cc1

InChI:

InChI=1/C19H27BrN4O3/c1-3-23(4-2)11-6-10-21-17(25)7-5-12-24-18(26)15-13-14(20)8-9-16(15)22-19(24)27/h8-9,13H,3-7,10-12H2,1-2H3,(H,21,25)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1222 kcal/mol

Physical Properties
Molecular Weight: 439.354 g/mol	logS: -3.93264	SlogP: 3.0651	Reactive groups: 0

Topological Properties
Globularity: 0.0276059	Sterimol/B1: 3.02752	Sterimol/B2: 3.44765	Sterimol/B3: 3.573
Sterimol/B4: 6.94748	Sterimol/L: 21.9729

Surface and Volume Properties
Accessible surface: 719.57	Positive charged surface: 454.007	Negative charged surface: 265.564	Volume: 386.75
Hydrophobic surface: 534.807	Hydrophilic surface: 184.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00956351
CHEMDIV-ZINC04791736