MMsINC Database Search


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

MMsINC code: MMs03414732

Type: Neutral
Formula: C₁₆H₂₁N₅

SMILES:

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

InChI:

InChI=1/C16H21N5/c1-4-9(3)21-10(5-2)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-9H,4-5H2,1-3H3,(H4,17,18,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8562 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -4.04444	SlogP: 3.37777	Reactive groups: 0

Topological Properties
Globularity: 0.0749286	Sterimol/B1: 2.23763	Sterimol/B2: 2.86799	Sterimol/B3: 4.30257
Sterimol/B4: 7.95006	Sterimol/L: 14.5912

Surface and Volume Properties
Accessible surface: 518.704	Positive charged surface: 355.224	Negative charged surface: 152.56	Volume: 284.5
Hydrophobic surface: 277.583	Hydrophilic surface: 241.121

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