MMsINC Database Search


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

MMsINC code: MMs01822576

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(Nc1ccncc1)CCCCC(=O)Nc1ccncc1

InChI:

InChI=1/C16H18N4O2/c21-15(19-13-5-9-17-10-6-13)3-1-2-4-16(22)20-14-7-11-18-12-8-14/h5-12H,1-4H2,(H,17,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2211 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -1.2345	SlogP: 2.6142	Reactive groups: 0

Topological Properties
Globularity: 0.0106722	Sterimol/B1: 2.79684	Sterimol/B2: 2.89017	Sterimol/B3: 2.94861
Sterimol/B4: 5.24992	Sterimol/L: 20.2753

Surface and Volume Properties
Accessible surface: 578.125	Positive charged surface: 440.301	Negative charged surface: 137.824	Volume: 287.125
Hydrophobic surface: 463.825	Hydrophilic surface: 114.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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.