MMsINC Database Search


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

MMsINC code: MMs03653544

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1cc(cc(C)c1OCC(=O)Nc1ccc(cc1)-c1oc2cccnc2n1)C

InChI:

InChI=1/C22H18ClN3O3/c1-13-10-14(2)20(17(23)11-13)28-12-19(27)25-16-7-5-15(6-8-16)22-26-21-18(29-22)4-3-9-24-21/h3-11H,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.635 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.56752	SlogP: 5.17754	Reactive groups: 0

Topological Properties
Globularity: 0.024074	Sterimol/B1: 3.11298	Sterimol/B2: 4.05918	Sterimol/B3: 4.19902
Sterimol/B4: 4.68123	Sterimol/L: 23.0741

Surface and Volume Properties
Accessible surface: 691.174	Positive charged surface: 389.455	Negative charged surface: 301.719	Volume: 373
Hydrophobic surface: 581.145	Hydrophilic surface: 110.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.