MMsINC Database Search


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MMsINC code: MMs01046758

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc2N(CCOc2cc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C17H17ClN2O2/c1-11-4-3-5-14(12(11)2)19-17(21)20-8-9-22-16-7-6-13(18)10-15(16)20/h3-7,10H,8-9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.996 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.71396	SlogP: 4.38774	Reactive groups: 0

Topological Properties
Globularity: 0.0341669	Sterimol/B1: 2.63727	Sterimol/B2: 3.76595	Sterimol/B3: 4.7879
Sterimol/B4: 6.11663	Sterimol/L: 15.6122

Surface and Volume Properties
Accessible surface: 542.687	Positive charged surface: 309.542	Negative charged surface: 233.145	Volume: 292.25
Hydrophobic surface: 511.777	Hydrophilic surface: 30.91

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.