MMsINC Database Search


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

MMsINC code: MMs00803923

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

o1nc(nc1CCC(=O)NCc1cccnc1)-c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C20H22N4O4/c1-3-27-16-7-6-15(11-17(16)26-2)20-23-19(28-24-20)9-8-18(25)22-13-14-5-4-10-21-12-14/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2433 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -4.21098	SlogP: 3.05427	Reactive groups: 0

Topological Properties
Globularity: 0.0446658	Sterimol/B1: 2.50652	Sterimol/B2: 3.91078	Sterimol/B3: 4.40985
Sterimol/B4: 7.72929	Sterimol/L: 21.5873

Surface and Volume Properties
Accessible surface: 710.588	Positive charged surface: 510.668	Negative charged surface: 199.919	Volume: 364
Hydrophobic surface: 556.199	Hydrophilic surface: 154.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.