MMsINC Database Search


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MMsINC code: MMs00683501

Type: Neutral
Formula: C₁₈H₁₉BrN₂O

SMILES:

Brc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C18H19BrN2O/c19-17-7-3-2-6-16(17)18(22)20-14-8-10-15(11-9-14)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.991 kcal/mol

Physical Properties
Molecular Weight: 359.267 g/mol	logS: -5.12682	SlogP: 4.6917	Reactive groups: 0

Topological Properties
Globularity: 0.0261439	Sterimol/B1: 2.62166	Sterimol/B2: 2.6818	Sterimol/B3: 3.99702
Sterimol/B4: 6.14826	Sterimol/L: 18.4095

Surface and Volume Properties
Accessible surface: 566.124	Positive charged surface: 327.223	Negative charged surface: 238.901	Volume: 311.625
Hydrophobic surface: 530.747	Hydrophilic surface: 35.377

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