MMsINC Database Search


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

MMsINC code: MMs01687477

Type: Neutral
Formula: C₂₃H₁₉ClN₄O

SMILES:

Clc1ccc(cc1)CN(C(=O)c1nc(n(n1)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C23H19ClN4O/c1-27(16-17-12-14-19(24)15-13-17)23(29)21-25-22(18-8-4-2-5-9-18)28(26-21)20-10-6-3-7-11-20/h2-15H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.348 kcal/mol

Physical Properties
Molecular Weight: 402.885 g/mol	logS: -6.76106	SlogP: 5.1263	Reactive groups: 0

Topological Properties
Globularity: 0.0682759	Sterimol/B1: 3.4228	Sterimol/B2: 4.17641	Sterimol/B3: 5.39232
Sterimol/B4: 8.00309	Sterimol/L: 17.3363

Surface and Volume Properties
Accessible surface: 662.386	Positive charged surface: 353.426	Negative charged surface: 308.959	Volume: 380.125
Hydrophobic surface: 601.159	Hydrophilic surface: 61.227

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.