MMsINC Database Search


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

MMsINC code: MMs03211616

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

OC12N(c3cc(C)c(cc3N(C1=NC(=O)N(C2)C)C)C)CC

InChI:

InChI=1/C16H22N4O2/c1-6-20-13-8-11(3)10(2)7-12(13)19(5)14-16(20,22)9-18(4)15(21)17-14/h7-8,22H,6,9H2,1-5H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.391 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -3.05185	SlogP: 1.73204	Reactive groups: 0

Topological Properties
Globularity: 0.057736	Sterimol/B1: 2.3677	Sterimol/B2: 2.53509	Sterimol/B3: 4.04753
Sterimol/B4: 7.92543	Sterimol/L: 14.3352

Surface and Volume Properties
Accessible surface: 511.622	Positive charged surface: 384.431	Negative charged surface: 127.191	Volume: 291.25
Hydrophobic surface: 406.73	Hydrophilic surface: 104.892

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.