MMsINC Database Search


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

MMsINC code: MMs01814844

Type: Neutral
Formula: C₂₄H₂₃N₅O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C24H23N5O/c1-30-22-9-5-4-8-21(22)28-14-16-29(17-15-28)24-19-6-2-3-7-20(19)26-23(27-24)18-10-12-25-13-11-18/h2-13H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.864 kcal/mol

Physical Properties
Molecular Weight: 397.482 g/mol	logS: -5.72158	SlogP: 4.027	Reactive groups: 0

Topological Properties
Globularity: 0.0348495	Sterimol/B1: 3.49565	Sterimol/B2: 3.5936	Sterimol/B3: 3.67139
Sterimol/B4: 9.86781	Sterimol/L: 17.48

Surface and Volume Properties
Accessible surface: 686.424	Positive charged surface: 487.214	Negative charged surface: 188.101	Volume: 390.75
Hydrophobic surface: 620.576	Hydrophilic surface: 65.848

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.