MMsINC Database Search


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

MMsINC code: MMs01917000

Type: Neutral
Formula: C₂₄H₁₆ClN₃O₂

SMILES:

Clc1ccc(N2C(=Nc3c(cccc3)C2=O)\C=C\2/c3c(N(C)C/2=O)cccc3)cc1

InChI:

InChI=1/C24H16ClN3O2/c1-27-21-9-5-3-6-17(21)19(23(27)29)14-22-26-20-8-4-2-7-18(20)24(30)28(22)16-12-10-15(25)11-13-16/h2-14H,1H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.454 kcal/mol

Physical Properties
Molecular Weight: 413.864 g/mol	logS: -7.17186	SlogP: 5.0904	Reactive groups: 0

Topological Properties
Globularity: 0.0580407	Sterimol/B1: 3.33046	Sterimol/B2: 3.44928	Sterimol/B3: 4.03086
Sterimol/B4: 11.8489	Sterimol/L: 15.1687

Surface and Volume Properties
Accessible surface: 651.779	Positive charged surface: 349.251	Negative charged surface: 302.529	Volume: 375.125
Hydrophobic surface: 595.629	Hydrophilic surface: 56.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.