MMsINC Database Search


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

MMsINC code: MMs00895504

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C1CC(=O)N(C1)CCc1ccccc1

InChI:

InChI=1/C20H21ClN2O2/c21-18-9-5-4-8-16(18)13-22-20(25)17-12-19(24)23(14-17)11-10-15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8908 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -3.94849	SlogP: 3.31377	Reactive groups: 0

Topological Properties
Globularity: 0.0349385	Sterimol/B1: 3.51611	Sterimol/B2: 3.82601	Sterimol/B3: 3.92311
Sterimol/B4: 4.52071	Sterimol/L: 20.8493

Surface and Volume Properties
Accessible surface: 639.661	Positive charged surface: 359.807	Negative charged surface: 279.853	Volume: 344.375
Hydrophobic surface: 560.98	Hydrophilic surface: 78.681

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.