MMsINC Database Search


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

MMsINC code: MMs00466240

Type: Neutral
Formula: C₂₃H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)CCN1CC(=O)N2CCc3c([nH]c4c3cccc4)C2(C)C1=O

InChI:

InChI=1/C23H22ClN3O2/c1-23-21-18(17-4-2-3-5-19(17)25-21)11-13-27(23)20(28)14-26(22(23)29)12-10-15-6-8-16(24)9-7-15/h2-9,25H,10-14H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.972 kcal/mol

Physical Properties
Molecular Weight: 407.901 g/mol	logS: -5.158	SlogP: 3.81754	Reactive groups: 0

Topological Properties
Globularity: 0.0684815	Sterimol/B1: 1.969	Sterimol/B2: 4.66661	Sterimol/B3: 5.63209
Sterimol/B4: 6.79286	Sterimol/L: 18.9988

Surface and Volume Properties
Accessible surface: 651.154	Positive charged surface: 363.81	Negative charged surface: 282.472	Volume: 377.625
Hydrophobic surface: 567.017	Hydrophilic surface: 84.137

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.