MMsINC Database Search


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MMsINC code: MMs00893948

Type: Neutral
Formula: C₁₇H₂₄BrN₃O₃

SMILES:

Brc1cc(CNC(=O)C2CCN(CC2)C(=O)N(C)C)c(OC)cc1

InChI:

InChI=1/C17H24BrN3O3/c1-20(2)17(23)21-8-6-12(7-9-21)16(22)19-11-13-10-14(18)4-5-15(13)24-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3139 kcal/mol

Physical Properties
Molecular Weight: 398.301 g/mol	logS: -2.78245	SlogP: 2.7339	Reactive groups: 0

Topological Properties
Globularity: 0.0761902	Sterimol/B1: 3.13109	Sterimol/B2: 3.19035	Sterimol/B3: 5.07125
Sterimol/B4: 6.56361	Sterimol/L: 17.7893

Surface and Volume Properties
Accessible surface: 631.597	Positive charged surface: 442.963	Negative charged surface: 188.634	Volume: 343.125
Hydrophobic surface: 556.767	Hydrophilic surface: 74.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.