MMsINC Database Search


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

MMsINC code: MMs01014595

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O=C1N(N=C(c2c1nn(c2C)-c1ccc(cc1)C)C)CCCC(O)=O

InChI:

InChI=1/C18H20N4O3/c1-11-6-8-14(9-7-11)22-13(3)16-12(2)19-21(10-4-5-15(23)24)18(25)17(16)20-22/h6-9H,4-5,10H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.997 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.26649	SlogP: 2.53374	Reactive groups: 0

Topological Properties
Globularity: 0.0338796	Sterimol/B1: 3.01781	Sterimol/B2: 3.54634	Sterimol/B3: 3.634
Sterimol/B4: 7.05167	Sterimol/L: 19.2629

Surface and Volume Properties
Accessible surface: 611.53	Positive charged surface: 365.596	Negative charged surface: 245.934	Volume: 321.125
Hydrophobic surface: 430.148	Hydrophilic surface: 181.382

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01014596
CHEMDIV-ZINC06751585