MMsINC Database Search


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MMsINC code: MMs00658504

Type: Neutral
Formula: C₁₉H₁₈BrN₃O₃

SMILES:

Brc1ccc(cc1)C(=O)NNC(=O)C1CC(=O)N(C1)Cc1ccccc1

InChI:

InChI=1/C19H18BrN3O3/c20-16-8-6-14(7-9-16)18(25)21-22-19(26)15-10-17(24)23(12-15)11-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,21,25)(H,22,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6989 kcal/mol

Physical Properties
Molecular Weight: 416.275 g/mol	logS: -4.52761	SlogP: 2.5252	Reactive groups: 0

Topological Properties
Globularity: 0.049249	Sterimol/B1: 2.31265	Sterimol/B2: 3.69649	Sterimol/B3: 3.964
Sterimol/B4: 5.65855	Sterimol/L: 20.9074

Surface and Volume Properties
Accessible surface: 646.189	Positive charged surface: 319.874	Negative charged surface: 326.315	Volume: 350
Hydrophobic surface: 509.207	Hydrophilic surface: 136.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.