MMsINC Database Search


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MMsINC code: MMs00866841

Type: Neutral
Formula: C₂₁H₁₉BrN₂O

SMILES:

Brc1cc(ccc1NC(=O)c1ccc(cc1)-c1ncc(cc1)CC)C

InChI:

InChI=1/C21H19BrN2O/c1-3-15-5-11-19(23-13-15)16-6-8-17(9-7-16)21(25)24-20-10-4-14(2)12-18(20)22/h4-13H,3H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.091 kcal/mol

Physical Properties
Molecular Weight: 395.3 g/mol	logS: -6.73191	SlogP: 5.63419	Reactive groups: 0

Topological Properties
Globularity: 0.0116226	Sterimol/B1: 2.18084	Sterimol/B2: 3.96051	Sterimol/B3: 4.03304
Sterimol/B4: 5.18674	Sterimol/L: 21.4706

Surface and Volume Properties
Accessible surface: 630.227	Positive charged surface: 330.976	Negative charged surface: 294.072	Volume: 350.125
Hydrophobic surface: 563.228	Hydrophilic surface: 66.999

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.