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MMsINC code: MMs01264979

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCC(N(C)C)c1ccccc1

InChI:

InChI=1/C19H21ClN2O/c1-22(2)18(16-8-4-3-5-9-16)14-21-19(23)12-11-15-7-6-10-17(20)13-15/h3-13,18H,14H2,1-2H3,(H,21,23)/b12-11+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6535 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -4.43691	SlogP: 3.8678	Reactive groups: 0

Topological Properties
Globularity: 0.0482993	Sterimol/B1: 2.2597	Sterimol/B2: 4.26645	Sterimol/B3: 4.79388
Sterimol/B4: 5.57131	Sterimol/L: 18.6582

Surface and Volume Properties
Accessible surface: 610.322	Positive charged surface: 347.793	Negative charged surface: 262.528	Volume: 326.875
Hydrophobic surface: 563.762	Hydrophilic surface: 46.56

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

MMs01264980
ENAMINE-ZINC02635033