MMsINC Database Search


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

MMsINC code: MMs02332511

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O(C(=O)C(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C)C(C)C)C

InChI:

InChI=1/C18H22N4O4/c1-10(2)15(18(25)26-4)22-16(23)11(3)20-17(24)14-9-19-12-7-5-6-8-13(12)21-14/h5-11,15H,1-4H3,(H,20,24)(H,22,23)/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.506 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -2.62183	SlogP: 1.0619	Reactive groups: 0

Topological Properties
Globularity: 0.0632067	Sterimol/B1: 2.71904	Sterimol/B2: 3.0204	Sterimol/B3: 5.21317
Sterimol/B4: 6.8354	Sterimol/L: 19.3229

Surface and Volume Properties
Accessible surface: 623.226	Positive charged surface: 417.361	Negative charged surface: 205.866	Volume: 338.125
Hydrophobic surface: 428.775	Hydrophilic surface: 194.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.