MMsINC Database Search


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

MMsINC code: MMs00679704

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)c1ccc(OC(C)C)cc1)-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.856 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.56111	SlogP: 5.5827	Reactive groups: 0

Topological Properties
Globularity: 0.017266	Sterimol/B1: 2.0568	Sterimol/B2: 4.8155	Sterimol/B3: 5.1605
Sterimol/B4: 8.03877	Sterimol/L: 20.2604

Surface and Volume Properties
Accessible surface: 681.714	Positive charged surface: 383.584	Negative charged surface: 298.131	Volume: 371
Hydrophobic surface: 542.129	Hydrophilic surface: 139.585

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.