MMsINC Database Search


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MMsINC code: MMs02769460

Type: Neutral
Formula: C₁₈H₂₁BrN₂O

SMILES:

Brc1cc(C)c(NC(=O)c2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C18H21BrN2O/c1-4-21(5-2)16-9-6-14(7-10-16)18(22)20-17-11-8-15(19)12-13(17)3/h6-12H,4-5H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8722 kcal/mol

Physical Properties
Molecular Weight: 361.283 g/mol	logS: -5.18756	SlogP: 4.85602	Reactive groups: 0

Topological Properties
Globularity: 0.0456165	Sterimol/B1: 2.00055	Sterimol/B2: 2.50941	Sterimol/B3: 4.88493
Sterimol/B4: 6.15561	Sterimol/L: 17.9919

Surface and Volume Properties
Accessible surface: 594.369	Positive charged surface: 323.075	Negative charged surface: 271.294	Volume: 326
Hydrophobic surface: 505.453	Hydrophilic surface: 88.916

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.