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MMsINC code: MMs00558370

Type: Neutral
Formula: C₁₆H₁₉BrN₂O₄

SMILES:

Brc1ccc(cc1)C1N(CCNCCO)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H19BrN2O4/c1-10(21)13-14(11-2-4-12(17)5-3-11)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,13-14,18,20H,6-9H2,1H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1991 kcal/mol

Physical Properties
Molecular Weight: 383.242 g/mol	logS: -2.65519	SlogP: 0.7841	Reactive groups: 0

Topological Properties
Globularity: 0.161234	Sterimol/B1: 2.40038	Sterimol/B2: 2.54918	Sterimol/B3: 5.81575
Sterimol/B4: 10.479	Sterimol/L: 14.2523

Surface and Volume Properties
Accessible surface: 601.702	Positive charged surface: 328.473	Negative charged surface: 273.229	Volume: 319.625
Hydrophobic surface: 429.935	Hydrophilic surface: 171.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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