MMsINC Database Search


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MMsINC code: MMs01393303

Type: Neutral
Formula: C₁₆H₁₈BrN₃O

SMILES:

Brc1cc(cnc1)C(=O)NCC(N(C)C)c1ccccc1

InChI:

InChI=1/C16H18BrN3O/c1-20(2)15(12-6-4-3-5-7-12)11-19-16(21)13-8-14(17)10-18-9-13/h3-10,15H,11H2,1-2H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2261 kcal/mol

Physical Properties
Molecular Weight: 348.244 g/mol	logS: -3.02905	SlogP: 2.9723	Reactive groups: 0

Topological Properties
Globularity: 0.0835312	Sterimol/B1: 2.24538	Sterimol/B2: 3.98336	Sterimol/B3: 4.80275
Sterimol/B4: 5.5729	Sterimol/L: 17.3242

Surface and Volume Properties
Accessible surface: 557.45	Positive charged surface: 338.283	Negative charged surface: 219.167	Volume: 302.625
Hydrophobic surface: 502.831	Hydrophilic surface: 54.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01393304
ENAMINE-ZINC03356930