MMsINC Database Search


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MMsINC code: MMs01719922

Type: Neutral
Formula: C₂₀H₁₈BrN₃O₂

SMILES:

Brc1cc(C)c(NC(=O)CN(C(=O)c2nc3c(cc2)cccc3)C)cc1

InChI:

InChI=1/C20H18BrN3O2/c1-13-11-15(21)8-10-16(13)23-19(25)12-24(2)20(26)18-9-7-14-5-3-4-6-17(14)22-18/h3-11H,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.113 kcal/mol

Physical Properties
Molecular Weight: 412.287 g/mol	logS: -5.41377	SlogP: 4.01642	Reactive groups: 0

Topological Properties
Globularity: 0.071403	Sterimol/B1: 2.63944	Sterimol/B2: 4.14797	Sterimol/B3: 4.18078
Sterimol/B4: 7.08017	Sterimol/L: 18.5446

Surface and Volume Properties
Accessible surface: 639.391	Positive charged surface: 334.923	Negative charged surface: 298.693	Volume: 354
Hydrophobic surface: 562.183	Hydrophilic surface: 77.208

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.