MMsINC Database Search


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

MMsINC code: MMs03202930

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O=C1n2c3c(nc2NC(N1CCC)(C)C)cccc3

InChI:

InChI=1/C14H18N4O/c1-4-9-17-13(19)18-11-8-6-5-7-10(11)15-12(18)16-14(17,2)3/h5-8H,4,9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.973 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -3.60753	SlogP: 2.878	Reactive groups: 0

Topological Properties
Globularity: 0.0900276	Sterimol/B1: 2.33347	Sterimol/B2: 2.44978	Sterimol/B3: 4.09567
Sterimol/B4: 6.76873	Sterimol/L: 14.2098

Surface and Volume Properties
Accessible surface: 471.782	Positive charged surface: 295.587	Negative charged surface: 176.195	Volume: 253.875
Hydrophobic surface: 336.033	Hydrophilic surface: 135.749

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