MMsINC Database Search


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

MMsINC code: MMs01176716

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)C)c1cc2nccnc2cc1

InChI:

InChI=1/C20H16N4O/c1-24(13-14-10-15-4-2-3-5-17(15)23-12-14)20(25)16-6-7-18-19(11-16)22-9-8-21-18/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.241 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -3.08066	SlogP: 3.7166	Reactive groups: 0

Topological Properties
Globularity: 0.0688414	Sterimol/B1: 2.43445	Sterimol/B2: 3.60582	Sterimol/B3: 4.19594
Sterimol/B4: 6.78302	Sterimol/L: 17.4794

Surface and Volume Properties
Accessible surface: 562.769	Positive charged surface: 377.125	Negative charged surface: 180.535	Volume: 315
Hydrophobic surface: 466.639	Hydrophilic surface: 96.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.