MMsINC Database Search


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

MMsINC code: MMs01062106

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C19H24N4O2/c1-3-14-15(4-2)22-17-11-13(5-6-16(17)21-14)19(25)23-9-7-12(8-10-23)18(20)24/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1139 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -2.34196	SlogP: 2.09204	Reactive groups: 0

Topological Properties
Globularity: 0.102861	Sterimol/B1: 2.25003	Sterimol/B2: 3.45157	Sterimol/B3: 5.49248
Sterimol/B4: 6.67017	Sterimol/L: 16.8411

Surface and Volume Properties
Accessible surface: 603.735	Positive charged surface: 419.614	Negative charged surface: 184.121	Volume: 335.25
Hydrophobic surface: 400.33	Hydrophilic surface: 203.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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.