MMsINC Database Search


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

MMsINC code: MMs00244961

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1cc(NC(=O)C2CCCN(C2)c2ncccn2)ccc1OC

InChI:

InChI=1/C18H22N4O3/c1-24-15-7-6-14(11-16(15)25-2)21-17(23)13-5-3-10-22(12-13)18-19-8-4-9-20-18/h4,6-9,11,13H,3,5,10,12H2,1-2H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.959 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.22294	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0226264	Sterimol/B1: 2.43375	Sterimol/B2: 3.49816	Sterimol/B3: 4.34752
Sterimol/B4: 6.96871	Sterimol/L: 18.4076

Surface and Volume Properties
Accessible surface: 610.618	Positive charged surface: 496.022	Negative charged surface: 114.596	Volume: 328.25
Hydrophobic surface: 529.932	Hydrophilic surface: 80.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.