MMsINC Database Search


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

MMsINC code: MMs00858195

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O2/c1-13-4-7-15(21-25-20-18(27-21)3-2-10-23-20)12-17(13)24-19(26)11-14-5-8-16(22)9-6-14/h2-10,12H,11H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8518 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -8.07825	SlogP: 5.03279	Reactive groups: 0

Topological Properties
Globularity: 0.045918	Sterimol/B1: 2.25184	Sterimol/B2: 3.6466	Sterimol/B3: 3.78768
Sterimol/B4: 11.8814	Sterimol/L: 15.7747

Surface and Volume Properties
Accessible surface: 647.734	Positive charged surface: 361.043	Negative charged surface: 286.691	Volume: 344.75
Hydrophobic surface: 558.047	Hydrophilic surface: 89.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.