MMsINC Database Search


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

MMsINC code: MMs00541822

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(C(=O)C=1C(n2c3c(nc2NC=1C)cccc3)c1cccnc1)CC

InChI:

InChI=1/C19H18N4O2/c1-3-25-18(24)16-12(2)21-19-22-14-8-4-5-9-15(14)23(19)17(16)13-7-6-10-20-11-13/h4-11,17H,3H2,1-2H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2514 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.07909	SlogP: 3.3788	Reactive groups: 0

Topological Properties
Globularity: 0.117914	Sterimol/B1: 4.03929	Sterimol/B2: 4.17814	Sterimol/B3: 5.4934
Sterimol/B4: 6.05698	Sterimol/L: 15.9355

Surface and Volume Properties
Accessible surface: 566.916	Positive charged surface: 360.336	Negative charged surface: 206.58	Volume: 318.25
Hydrophobic surface: 443.21	Hydrophilic surface: 123.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.