MMsINC Database Search


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

MMsINC code: MMs01745455

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(C)c1cc2c3ncnc(N4CCc5c(C4)cccc5)c3[nH]c2cc1

InChI:

InChI=1/C20H18N4O/c1-25-15-6-7-17-16(10-15)18-19(23-17)20(22-12-21-18)24-9-8-13-4-2-3-5-14(13)11-24/h2-7,10,12,23H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.141 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -4.63394	SlogP: 3.94877	Reactive groups: 0

Topological Properties
Globularity: 0.0258257	Sterimol/B1: 3.17088	Sterimol/B2: 3.33094	Sterimol/B3: 4.12992
Sterimol/B4: 7.30402	Sterimol/L: 17.9079

Surface and Volume Properties
Accessible surface: 580.52	Positive charged surface: 394.055	Negative charged surface: 179.806	Volume: 317.125
Hydrophobic surface: 481.409	Hydrophilic surface: 99.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.