MMsINC Database Search


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

MMsINC code: MMs01378808

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1NN=C(c2c1cccc2)CC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H18N4O2/c25-19(11-18-15-6-1-2-7-16(15)20(26)24-23-18)21-10-9-13-12-22-17-8-4-3-5-14(13)17/h1-8,12,22H,9-11H2,(H,21,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1228 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.36521	SlogP: 2.36437	Reactive groups: 0

Topological Properties
Globularity: 0.0557488	Sterimol/B1: 2.48923	Sterimol/B2: 3.54867	Sterimol/B3: 4.91363
Sterimol/B4: 6.27803	Sterimol/L: 19.2776

Surface and Volume Properties
Accessible surface: 615.306	Positive charged surface: 372.452	Negative charged surface: 237.189	Volume: 327.875
Hydrophobic surface: 430.366	Hydrophilic surface: 184.94

Pharmacophoric Properties
Hydrogen bond donors: 3	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.