MMsINC Database Search


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MMsINC code: MMs02163279

Type: Neutral
Formula: C₁₇H₁₉BrClNO₂

SMILES:

Brc1cc(Cl)cc(C)c1OCC(O)CNCc1ccccc1

InChI:

InChI=1/C17H19BrClNO2/c1-12-7-14(19)8-16(18)17(12)22-11-15(21)10-20-9-13-5-3-2-4-6-13/h2-8,15,20-21H,9-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7231 kcal/mol

Physical Properties
Molecular Weight: 384.701 g/mol	logS: -4.75271	SlogP: 4.20682	Reactive groups: 0

Topological Properties
Globularity: 0.0284557	Sterimol/B1: 2.26674	Sterimol/B2: 2.5828	Sterimol/B3: 3.67353
Sterimol/B4: 7.50768	Sterimol/L: 19.7841

Surface and Volume Properties
Accessible surface: 608.006	Positive charged surface: 305.141	Negative charged surface: 302.865	Volume: 326.875
Hydrophobic surface: 555.282	Hydrophilic surface: 52.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02163280
MAYBRIDGE-ZINC04299505