MMsINC Database Search


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

MMsINC code: MMs00236882

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1ccccc1CC)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O/c1-2-14-7-3-4-9-16(14)21-17(23)15-8-5-12-22(13-15)18-19-10-6-11-20-18/h3-4,6-7,9-11,15H,2,5,8,12-13H2,1H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5211 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.79787	SlogP: 2.89407	Reactive groups: 0

Topological Properties
Globularity: 0.105821	Sterimol/B1: 2.34156	Sterimol/B2: 2.56605	Sterimol/B3: 5.32905
Sterimol/B4: 7.87222	Sterimol/L: 16.0975

Surface and Volume Properties
Accessible surface: 573.915	Positive charged surface: 419.065	Negative charged surface: 154.85	Volume: 312.25
Hydrophobic surface: 501.196	Hydrophilic surface: 72.719

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