MMsINC Database Search


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

MMsINC code: MMs02612532

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(n1nc(c(c1)-c1c2c(ncc1)cccc2)-c1ccncc1)C(C)(C)C

InChI:

InChI=1/C22H20N4O/c1-22(2,3)21(27)26-14-18(20(25-26)15-8-11-23-12-9-15)16-10-13-24-19-7-5-4-6-17(16)19/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.183 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.86687	SlogP: 4.8466	Reactive groups: 0

Topological Properties
Globularity: 0.17147	Sterimol/B1: 3.62093	Sterimol/B2: 4.21704	Sterimol/B3: 4.64278
Sterimol/B4: 7.44198	Sterimol/L: 15.3976

Surface and Volume Properties
Accessible surface: 598.108	Positive charged surface: 390.511	Negative charged surface: 204.881	Volume: 353.125
Hydrophobic surface: 464.114	Hydrophilic surface: 133.994

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.