MMsINC Database Search


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

MMsINC code: MMs03348224

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O=C(N\N=C\c1ccc(cc1)CC)c1n[nH]c(c1)C(C)(C)C

InChI:

InChI=1/C17H22N4O/c1-5-12-6-8-13(9-7-12)11-18-21-16(22)14-10-15(20-19-14)17(2,3)4/h6-11H,5H2,1-4H3,(H,19,20)(H,21,22)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1307 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -4.03495	SlogP: 3.03347	Reactive groups: 0

Topological Properties
Globularity: 0.0208251	Sterimol/B1: 2.69563	Sterimol/B2: 2.75096	Sterimol/B3: 4.53155
Sterimol/B4: 5.008	Sterimol/L: 20.3052

Surface and Volume Properties
Accessible surface: 599.368	Positive charged surface: 384.966	Negative charged surface: 214.401	Volume: 308.625
Hydrophobic surface: 386.624	Hydrophilic surface: 212.744

Pharmacophoric Properties
Hydrogen bond donors: 3	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.