MMsINC Database Search


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

MMsINC code: MMs01051776

Type: Neutral
Formula: C₂₄H₂₈N₄O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C24H28N4O/c1-16-8-9-20(14-18(16)3)21-15-22(26-25-21)24(29)28-12-10-27(11-13-28)23-7-5-6-17(2)19(23)4/h5-9,14-15H,10-13H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.473 kcal/mol

Physical Properties
Molecular Weight: 388.515 g/mol	logS: -5.86198	SlogP: 4.27278	Reactive groups: 0

Topological Properties
Globularity: 0.061136	Sterimol/B1: 2.90259	Sterimol/B2: 3.47975	Sterimol/B3: 5.27799
Sterimol/B4: 6.82969	Sterimol/L: 20.9872

Surface and Volume Properties
Accessible surface: 683.392	Positive charged surface: 434.284	Negative charged surface: 249.108	Volume: 395.375
Hydrophobic surface: 590.591	Hydrophilic surface: 92.801

Pharmacophoric Properties
Hydrogen bond donors: 2	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.