MMsINC Database Search


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

MMsINC code: MMs03107835

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O(C)c1ccccc1CNc1nc(ncc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H22N4O/c1-24(2)17-10-8-15(9-11-17)20-21-13-12-19(23-20)22-14-16-6-4-5-7-18(16)25-3/h4-13H,14H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8562 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.82681	SlogP: 4.0967	Reactive groups: 0

Topological Properties
Globularity: 0.0640234	Sterimol/B1: 4.25523	Sterimol/B2: 4.71236	Sterimol/B3: 4.92682
Sterimol/B4: 6.26131	Sterimol/L: 18.6407

Surface and Volume Properties
Accessible surface: 636.829	Positive charged surface: 475.503	Negative charged surface: 155.791	Volume: 340.5
Hydrophobic surface: 584.032	Hydrophilic surface: 52.797

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.