MMsINC Database Search


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

MMsINC code: MMs01025659

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C16H18N4O2/c1-3-11(2)18-14(21)10-20-15-12(6-4-8-17-15)19-9-5-7-13(19)16(20)22/h4-9,11H,3,10H2,1-2H3,(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.229 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -1.99927	SlogP: 1.7472	Reactive groups: 0

Topological Properties
Globularity: 0.0588639	Sterimol/B1: 3.07765	Sterimol/B2: 3.6835	Sterimol/B3: 4.07253
Sterimol/B4: 6.64576	Sterimol/L: 14.6645

Surface and Volume Properties
Accessible surface: 539.717	Positive charged surface: 339.258	Negative charged surface: 200.459	Volume: 287.875
Hydrophobic surface: 395.606	Hydrophilic surface: 144.111

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.