MMsINC Database Search


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

MMsINC code: MMs01034435

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(Nc1cccc(C)c1C)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C22H20N4O/c1-16-9-8-12-20(17(16)2)24-21(27)19-15-23-26(18-10-4-3-5-11-18)22(19)25-13-6-7-14-25/h3-15H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.387 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.61552	SlogP: 4.53214	Reactive groups: 0

Topological Properties
Globularity: 0.0250014	Sterimol/B1: 2.88988	Sterimol/B2: 3.17514	Sterimol/B3: 3.87047
Sterimol/B4: 6.49694	Sterimol/L: 18.3422

Surface and Volume Properties
Accessible surface: 609.595	Positive charged surface: 346.093	Negative charged surface: 263.503	Volume: 353.25
Hydrophobic surface: 552.6	Hydrophilic surface: 56.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.