MMsINC Database Search


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MMsINC code: MMs01669553

Type: Neutral
Formula: C₁₇H₂₀BrN₃O₂

SMILES:

Brc1cc2c(ncnc2OCC(=O)N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C17H20BrN3O2/c1-11-5-12(2)8-21(7-11)16(22)9-23-17-14-6-13(18)3-4-15(14)19-10-20-17/h3-4,6,10-12H,5,7-9H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.687 kcal/mol

Physical Properties
Molecular Weight: 378.27 g/mol	logS: -4.81072	SlogP: 3.2756	Reactive groups: 0

Topological Properties
Globularity: 0.0433639	Sterimol/B1: 2.21025	Sterimol/B2: 3.66433	Sterimol/B3: 4.92876
Sterimol/B4: 7.44746	Sterimol/L: 16.6424

Surface and Volume Properties
Accessible surface: 589.518	Positive charged surface: 355.407	Negative charged surface: 228.992	Volume: 324.25
Hydrophobic surface: 445.236	Hydrophilic surface: 144.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.