MMsINC Database Search


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

MMsINC code: MMs01807737

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C1CC(Cc2n(ncc12)-c1nc(cc(n1)C)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H24N4O/c1-13(2)16-5-7-17(8-6-16)18-10-20-19(21(27)11-18)12-23-26(20)22-24-14(3)9-15(4)25-22/h5-9,12-13,18H,10-11H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6183 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -5.40208	SlogP: 4.31521	Reactive groups: 0

Topological Properties
Globularity: 0.0493632	Sterimol/B1: 2.37599	Sterimol/B2: 3.41651	Sterimol/B3: 3.88728
Sterimol/B4: 10.1626	Sterimol/L: 17.7584

Surface and Volume Properties
Accessible surface: 652.71	Positive charged surface: 426.478	Negative charged surface: 226.233	Volume: 362.375
Hydrophobic surface: 523.085	Hydrophilic surface: 129.625

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.