MMsINC Database Search


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

MMsINC code: MMs03310457

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O1CCN(CC1)c1ccc(cc1)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C24H22N4O/c1-2-6-20-19(5-1)24-26-21-7-3-4-8-22(21)28(24)23(25-20)17-9-11-18(12-10-17)27-13-15-29-16-14-27/h1-12,23,25H,13-16H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.318 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -6.19707	SlogP: 4.6078	Reactive groups: 0

Topological Properties
Globularity: 0.137291	Sterimol/B1: 2.86919	Sterimol/B2: 3.13723	Sterimol/B3: 5.07469
Sterimol/B4: 10.696	Sterimol/L: 14.8866

Surface and Volume Properties
Accessible surface: 634.04	Positive charged surface: 417.647	Negative charged surface: 216.392	Volume: 370.625
Hydrophobic surface: 561.685	Hydrophilic surface: 72.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.