MMsINC Database Search


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

MMsINC code: MMs00463752

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1CC(=O)N2C(Cc3c(C2)cccc3)C1=O

InChI:

InChI=1/C19H17ClN2O2/c20-16-7-5-13(6-8-16)10-21-12-18(23)22-11-15-4-2-1-3-14(15)9-17(22)19(21)24/h1-8,17H,9-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.266 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.3265	SlogP: 3.16847	Reactive groups: 0

Topological Properties
Globularity: 0.0864256	Sterimol/B1: 2.91605	Sterimol/B2: 4.0027	Sterimol/B3: 4.5538
Sterimol/B4: 5.73716	Sterimol/L: 17.2114

Surface and Volume Properties
Accessible surface: 557.166	Positive charged surface: 301.48	Negative charged surface: 255.686	Volume: 310.5
Hydrophobic surface: 481.215	Hydrophilic surface: 75.951

Pharmacophoric Properties
Hydrogen bond donors: 0	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.