MMsINC Database Search


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MMsINC code: MMs01365142

Type: Neutral
Formula: C₁₇H₁₉ClN₂O

SMILES:

Clc1ccccc1C(=O)NCC(N(C)C)c1ccccc1

InChI:

InChI=1/C17H19ClN2O/c1-20(2)16(13-8-4-3-5-9-13)12-19-17(21)14-10-6-7-11-15(14)18/h3-11,16H,12H2,1-2H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.704 kcal/mol

Physical Properties
Molecular Weight: 302.805 g/mol	logS: -3.93109	SlogP: 3.4682	Reactive groups: 0

Topological Properties
Globularity: 0.102522	Sterimol/B1: 2.24656	Sterimol/B2: 3.89073	Sterimol/B3: 5.78961
Sterimol/B4: 6.17371	Sterimol/L: 16.4603

Surface and Volume Properties
Accessible surface: 542.515	Positive charged surface: 311.452	Negative charged surface: 231.063	Volume: 295.75
Hydrophobic surface: 514.257	Hydrophilic surface: 28.258

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

MMs01365143
ENAMINE-ZINC03313051