MMsINC Database Search


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MMsINC code: MMs02087539

Type: Neutral
Formula: C₁₆H₂₄BrN₃O₃

SMILES:

Brc1ccccc1NC(=O)CC(NCCN(CC)CC)C(O)=O

InChI:

InChI=1/C16H24BrN3O3/c1-3-20(4-2)10-9-18-14(16(22)23)11-15(21)19-13-8-6-5-7-12(13)17/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7403 kcal/mol

Physical Properties
Molecular Weight: 386.29 g/mol	logS: -2.87437	SlogP: 2.1623	Reactive groups: 0

Topological Properties
Globularity: 0.059566	Sterimol/B1: 2.54065	Sterimol/B2: 5.15674	Sterimol/B3: 5.38029
Sterimol/B4: 7.10938	Sterimol/L: 16.3734

Surface and Volume Properties
Accessible surface: 636.381	Positive charged surface: 384.895	Negative charged surface: 251.486	Volume: 335.75
Hydrophobic surface: 473.908	Hydrophilic surface: 162.473

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.