MMsINC Database Search


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

MMsINC code: MMs00330735

Type: Neutral
Formula: C₁₅H₂₁N₃

SMILES:

n1c2c(n(C)c1CN1CCCCC1C)cccc2

InChI:

InChI=1/C15H21N3/c1-12-7-5-6-10-18(12)11-15-16-13-8-3-4-9-14(13)17(15)2/h3-4,8-9,12H,5-7,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1566 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -2.48322	SlogP: 3.5733	Reactive groups: 0

Topological Properties
Globularity: 0.134877	Sterimol/B1: 2.04346	Sterimol/B2: 3.20004	Sterimol/B3: 4.37069
Sterimol/B4: 6.25297	Sterimol/L: 13.8335

Surface and Volume Properties
Accessible surface: 476.869	Positive charged surface: 342.521	Negative charged surface: 134.348	Volume: 258.25
Hydrophobic surface: 429.131	Hydrophilic surface: 47.738

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00330737
ASINEX-ZINC04386058