MMsINC Database Search


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

MMsINC code: MMs02626118

Type: Neutral
Formula: C₁₆H₂₁N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)C(CC)CC)C

InChI:

InChI=1/C16H21N5/c1-4-10(5-2)21-9(3)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-8,10H,4-5H2,1-3H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.361 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -4.04444	SlogP: 3.51392	Reactive groups: 0

Topological Properties
Globularity: 0.103997	Sterimol/B1: 2.33357	Sterimol/B2: 3.9517	Sterimol/B3: 5.52345
Sterimol/B4: 6.15539	Sterimol/L: 15.0433

Surface and Volume Properties
Accessible surface: 520.126	Positive charged surface: 348.74	Negative charged surface: 160.014	Volume: 284
Hydrophobic surface: 297.451	Hydrophilic surface: 222.675

Pharmacophoric Properties
Hydrogen bond donors: 2	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.