MMsINC Database Search


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MMsINC code: MMs00683566

Type: Neutral
Formula: C₁₉H₂₀BrN₃O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C19H20BrN3O2/c1-14(24)22-9-11-23(12-10-22)18-7-5-17(6-8-18)21-19(25)15-3-2-4-16(20)13-15/h2-8,13H,9-12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.309 kcal/mol

Physical Properties
Molecular Weight: 402.292 g/mol	logS: -4.59545	SlogP: 3.3699	Reactive groups: 0

Topological Properties
Globularity: 0.0250647	Sterimol/B1: 2.44522	Sterimol/B2: 4.30639	Sterimol/B3: 4.35941
Sterimol/B4: 4.57076	Sterimol/L: 20.0944

Surface and Volume Properties
Accessible surface: 630.072	Positive charged surface: 343.313	Negative charged surface: 286.76	Volume: 347.5
Hydrophobic surface: 542.062	Hydrophilic surface: 88.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.