MMsINC Database Search


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

MMsINC code: MMs01936424

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

OC(=O)CCCC(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC

InChI:

InChI=1/C18H20N4O3/c1-3-22-18-13(10-12-8-7-11(2)9-14(12)19-18)17(21-22)20-15(23)5-4-6-16(24)25/h7-10H,3-6H2,1-2H3,(H,24,25)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3514 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -4.66314	SlogP: 3.37262	Reactive groups: 0

Topological Properties
Globularity: 0.014412	Sterimol/B1: 2.05817	Sterimol/B2: 2.54148	Sterimol/B3: 3.42434
Sterimol/B4: 9.10043	Sterimol/L: 20.3162

Surface and Volume Properties
Accessible surface: 633.881	Positive charged surface: 416.074	Negative charged surface: 206.424	Volume: 322.5
Hydrophobic surface: 433.878	Hydrophilic surface: 200.003

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01936425
IBS-ZINC05271486