MMsINC Database Search


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

MMsINC code: MMs00344056

Type: Ionized
Formula: C₁₈H₁₉N₄O₃-

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)CCC(=O)[O-]

InChI:

InChI=1/C18H20N4O3/c1-3-8-22-18-13(10-12-9-11(2)4-5-14(12)19-18)17(21-22)20-15(23)6-7-16(24)25/h4-5,9-10H,3,6-8H2,1-2H3,(H,24,25)(H,20,21,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.472 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -4.92359	SlogP: 2.03792	Reactive groups: 0

Topological Properties
Globularity: 0.0242874	Sterimol/B1: 2.00246	Sterimol/B2: 2.44667	Sterimol/B3: 3.21619
Sterimol/B4: 11.5809	Sterimol/L: 17.6506

Surface and Volume Properties
Accessible surface: 626.732	Positive charged surface: 385.39	Negative charged surface: 230.741	Volume: 320.625
Hydrophobic surface: 428.896	Hydrophilic surface: 197.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00344055
ASINEX-ZINC04502253