MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01387525

Type: Neutral
Formula: C₁₇H₁₉ClN₂O

SMILES:

Clc1cc(NC(=O)C(Nc2ccc(cc2)CC)C)ccc1

InChI:

InChI=1/C17H19ClN2O/c1-3-13-7-9-15(10-8-13)19-12(2)17(21)20-16-6-4-5-14(18)11-16/h4-12,19H,3H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6498 kcal/mol

Physical Properties
Molecular Weight: 302.805 g/mol	logS: -5.22841	SlogP: 4.34147	Reactive groups: 0

Topological Properties
Globularity: 0.0489524	Sterimol/B1: 2.39838	Sterimol/B2: 4.58799	Sterimol/B3: 5.01208
Sterimol/B4: 5.38438	Sterimol/L: 17.909

Surface and Volume Properties
Accessible surface: 567.692	Positive charged surface: 311.285	Negative charged surface: 256.408	Volume: 298.125
Hydrophobic surface: 478.06	Hydrophilic surface: 89.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.