MMsINC Database Search


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

MMsINC code: MMs01926976

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

o1c2c(nc(nc2NCCC(C)C)CC)c2c1cccc2

InChI:

InChI=1/C17H21N3O/c1-4-14-19-15-12-7-5-6-8-13(12)21-16(15)17(20-14)18-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8457 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -5.40975	SlogP: 4.39637	Reactive groups: 0

Topological Properties
Globularity: 0.0376062	Sterimol/B1: 2.14337	Sterimol/B2: 2.56079	Sterimol/B3: 4.24382
Sterimol/B4: 9.69947	Sterimol/L: 16.8009

Surface and Volume Properties
Accessible surface: 570.808	Positive charged surface: 396.538	Negative charged surface: 168.727	Volume: 291.75
Hydrophobic surface: 447.35	Hydrophilic surface: 123.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.