MMsINC Database Search


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

MMsINC code: MMs00415014

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C20H20N4O/c25-19(23-18-10-3-7-15-6-1-2-9-17(15)18)16-8-4-13-24(14-16)20-21-11-5-12-22-20/h1-3,5-7,9-12,16H,4,8,13-14H2,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5439 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.00006	SlogP: 3.4849	Reactive groups: 0

Topological Properties
Globularity: 0.0991166	Sterimol/B1: 2.83063	Sterimol/B2: 3.30212	Sterimol/B3: 5.58669
Sterimol/B4: 6.86715	Sterimol/L: 16.7249

Surface and Volume Properties
Accessible surface: 588.687	Positive charged surface: 403.064	Negative charged surface: 175.266	Volume: 326.25
Hydrophobic surface: 535.068	Hydrophilic surface: 53.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.