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MMsINC code: MMs01432748

Type: Neutral
Formula: C₁₇H₁₈BrClN₂O

SMILES:

Brc1cc(C(=O)NCC(N(C)C)c2ccccc2)c(Cl)cc1

InChI:

InChI=1/C17H18BrClN2O/c1-21(2)16(12-6-4-3-5-7-12)11-20-17(22)14-10-13(18)8-9-15(14)19/h3-10,16H,11H2,1-2H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.803 kcal/mol

Physical Properties
Molecular Weight: 381.701 g/mol	logS: -5.02148	SlogP: 4.2307	Reactive groups: 0

Topological Properties
Globularity: 0.0807009	Sterimol/B1: 2.27085	Sterimol/B2: 4.46679	Sterimol/B3: 5.58791
Sterimol/B4: 6.03872	Sterimol/L: 16.3621

Surface and Volume Properties
Accessible surface: 584.398	Positive charged surface: 300.729	Negative charged surface: 283.669	Volume: 321.75
Hydrophobic surface: 556.02	Hydrophilic surface: 28.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01432749
ENAMINE-ZINC03422575