MMsINC Database Search


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

MMsINC code: MMs01082685

Type: Neutral
Formula: C₁₈H₂₂N₆O₂

SMILES:

O=C(N1CCN(CC1)C(=O)CNc1ccncc1)CNc1ccncc1

InChI:

InChI=1/C18H22N6O2/c25-17(13-21-15-1-5-19-6-2-15)23-9-11-24(12-10-23)18(26)14-22-16-3-7-20-8-4-16/h1-8H,9-14H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.137 kcal/mol

Physical Properties
Molecular Weight: 354.414 g/mol	logS: -0.53786	SlogP: 0.6714	Reactive groups: 0

Topological Properties
Globularity: 0.0142885	Sterimol/B1: 2.87458	Sterimol/B2: 3.14419	Sterimol/B3: 5.08747
Sterimol/B4: 5.44653	Sterimol/L: 20.9561

Surface and Volume Properties
Accessible surface: 630.444	Positive charged surface: 487.065	Negative charged surface: 143.379	Volume: 340.625
Hydrophobic surface: 498.551	Hydrophilic surface: 131.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.