MMsINC Database Search


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

MMsINC code: MMs02066238

Type: Neutral
Formula: C₂₀H₂₂ClN₅O₂

SMILES:

Clc1ccccc1CNC(=O)CN1C(=O)C(C)=C(N=C1n1nc(cc1C)C)C

InChI:

InChI=1/C20H22ClN5O2/c1-12-9-13(2)26(24-12)20-23-15(4)14(3)19(28)25(20)11-18(27)22-10-16-7-5-6-8-17(16)21/h5-9H,10-11H2,1-4H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1292 kcal/mol

Physical Properties
Molecular Weight: 399.882 g/mol	logS: -4.36561	SlogP: 3.07634	Reactive groups: 0

Topological Properties
Globularity: 0.0430731	Sterimol/B1: 2.54811	Sterimol/B2: 2.64948	Sterimol/B3: 3.9325
Sterimol/B4: 9.14871	Sterimol/L: 17.2614

Surface and Volume Properties
Accessible surface: 644.766	Positive charged surface: 372.662	Negative charged surface: 272.104	Volume: 373
Hydrophobic surface: 554.573	Hydrophilic surface: 90.193

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.