MMsINC Database Search


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

MMsINC code: MMs00788200

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C21H16ClN3O/c22-17-8-4-15(5-9-17)13-21(26)23-18-10-6-16(7-11-18)19-14-25-12-2-1-3-20(25)24-19/h1-12,14H,13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6441 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -5.77665	SlogP: 4.88217	Reactive groups: 0

Topological Properties
Globularity: 0.0295885	Sterimol/B1: 3.36507	Sterimol/B2: 3.57643	Sterimol/B3: 4.01834
Sterimol/B4: 6.66034	Sterimol/L: 20.4063

Surface and Volume Properties
Accessible surface: 633.655	Positive charged surface: 320.935	Negative charged surface: 312.72	Volume: 337.875
Hydrophobic surface: 566.082	Hydrophilic surface: 67.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.