MMsINC Database Search


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MMsINC code: MMs00675009

Type: Neutral
Formula: C₁₈H₂₁BrN₂O

SMILES:

Brc1ccccc1C(=O)Nc1ccc(N(CC)CC)cc1C

InChI:

InChI=1/C18H21BrN2O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/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)=101.029 kcal/mol

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

Topological Properties
Globularity: 0.0502697	Sterimol/B1: 2.07628	Sterimol/B2: 2.98138	Sterimol/B3: 5.1735
Sterimol/B4: 6.86762	Sterimol/L: 16.4027

Surface and Volume Properties
Accessible surface: 580.564	Positive charged surface: 330.241	Negative charged surface: 250.323	Volume: 325.875
Hydrophobic surface: 502.387	Hydrophilic surface: 78.177

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.