MMsINC Database Search


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

MMsINC code: MMs00095686

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂

SMILES:

Clc1ccccc1NC(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C18H20ClN3O2/c1-24-17-9-5-4-8-16(17)21-10-12-22(13-11-21)18(23)20-15-7-3-2-6-14(15)19/h2-9H,10-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.547 kcal/mol

Physical Properties
Molecular Weight: 345.83 g/mol	logS: -3.97746	SlogP: 3.7027	Reactive groups: 0

Topological Properties
Globularity: 0.0776263	Sterimol/B1: 2.50175	Sterimol/B2: 3.62748	Sterimol/B3: 4.77181
Sterimol/B4: 6.9498	Sterimol/L: 17.554

Surface and Volume Properties
Accessible surface: 595.417	Positive charged surface: 385.524	Negative charged surface: 209.893	Volume: 323.25
Hydrophobic surface: 551.348	Hydrophilic surface: 44.069

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.