MMsINC Database Search


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MMsINC code: MMs00646889

Type: Neutral
Formula: C₁₇H₁₈BrN₃O

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C17H18BrN3O/c18-14-10-13(11-19-12-14)17(22)20-15-4-6-16(7-5-15)21-8-2-1-3-9-21/h4-7,10-12H,1-3,8-9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.073 kcal/mol

Physical Properties
Molecular Weight: 360.255 g/mol	logS: -3.86868	SlogP: 4.0867	Reactive groups: 0

Topological Properties
Globularity: 0.027115	Sterimol/B1: 3.09008	Sterimol/B2: 3.25032	Sterimol/B3: 3.30124
Sterimol/B4: 4.8634	Sterimol/L: 18.8588

Surface and Volume Properties
Accessible surface: 572.698	Positive charged surface: 346.956	Negative charged surface: 225.742	Volume: 308.625
Hydrophobic surface: 508.143	Hydrophilic surface: 64.555

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.