MMsINC Database Search


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

MMsINC code: MMs02641150

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(NCCC(C)C)c1cc2nc(C)c(nc2cc1)C

InChI:

InChI=1/C16H21N3O/c1-10(2)7-8-17-16(20)13-5-6-14-15(9-13)19-12(4)11(3)18-14/h5-6,9-10H,7-8H2,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3592 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.01641	SlogP: 3.02254	Reactive groups: 0

Topological Properties
Globularity: 0.016939	Sterimol/B1: 2.90708	Sterimol/B2: 2.98225	Sterimol/B3: 3.1211
Sterimol/B4: 5.22575	Sterimol/L: 18.1008

Surface and Volume Properties
Accessible surface: 551.462	Positive charged surface: 366.293	Negative charged surface: 185.169	Volume: 281.125
Hydrophobic surface: 431.174	Hydrophilic surface: 120.288

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