MMsINC Database Search


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

MMsINC code: MMs01750611

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(C)c1c2c3ncnc(N4CCc5c(C4)cccc5)c3[nH]c2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.245 kcal/mol

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

Topological Properties
Globularity: 0.0285425	Sterimol/B1: 2.68589	Sterimol/B2: 3.76155	Sterimol/B3: 4.93162
Sterimol/B4: 5.67285	Sterimol/L: 17.0146

Surface and Volume Properties
Accessible surface: 580.526	Positive charged surface: 401.241	Negative charged surface: 173.02	Volume: 316.125
Hydrophobic surface: 487.44	Hydrophilic surface: 93.086

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.