MMsINC Database Search


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

MMsINC code: MMs01967018

Type: Neutral
Formula: C₂₀H₂₂N₆O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)Cc2nc3n(n2)C(=CC(=N3)C)C)cc1

InChI:

InChI=1/C20H22N6O2/c1-12-8-13(2)26-20(23-12)24-18(25-26)10-19(27)21-7-6-14-11-22-17-5-4-15(28-3)9-16(14)17/h4-5,8-9,11,22H,6-7,10H2,1-3H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6681 kcal/mol

Physical Properties
Molecular Weight: 378.436 g/mol	logS: -3.87877	SlogP: 2.63614	Reactive groups: 0

Topological Properties
Globularity: 0.0552883	Sterimol/B1: 2.53604	Sterimol/B2: 4.85931	Sterimol/B3: 6.16123
Sterimol/B4: 6.59095	Sterimol/L: 19.7199

Surface and Volume Properties
Accessible surface: 689.528	Positive charged surface: 468.118	Negative charged surface: 217.356	Volume: 359.375
Hydrophobic surface: 512.559	Hydrophilic surface: 176.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.