MMsINC Database Search


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

MMsINC code: MMs00639692

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O3/c1-2-27-17-10-7-14(12-16(17)22)20(26)24-15-8-5-13(6-9-15)21-25-19-18(28-21)4-3-11-23-19/h3-12H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.8 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.2339	SlogP: 5.1942	Reactive groups: 0

Topological Properties
Globularity: 0.00645646	Sterimol/B1: 2.73725	Sterimol/B2: 3.01965	Sterimol/B3: 3.69898
Sterimol/B4: 5.2408	Sterimol/L: 23.211

Surface and Volume Properties
Accessible surface: 663.186	Positive charged surface: 375.886	Negative charged surface: 287.3	Volume: 352.375
Hydrophobic surface: 537.395	Hydrophilic surface: 125.791

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.