MMsINC Database Search


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

MMsINC code: MMs02033227

Type: Neutral
Formula: C₁₈H₂₃N₇O

SMILES:

OCCNc1nc(nc2n(ncc12)C)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C18H23N7O/c1-23-17-15(13-20-23)16(19-7-12-26)21-18(22-17)25-10-8-24(9-11-25)14-5-3-2-4-6-14/h2-6,13,26H,7-12H2,1H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.235 kcal/mol

Physical Properties
Molecular Weight: 353.43 g/mol	logS: -3.53389	SlogP: 1.4533	Reactive groups: 0

Topological Properties
Globularity: 0.0435763	Sterimol/B1: 2.06459	Sterimol/B2: 2.84865	Sterimol/B3: 3.74427
Sterimol/B4: 10.9087	Sterimol/L: 17.0273

Surface and Volume Properties
Accessible surface: 633.992	Positive charged surface: 493.765	Negative charged surface: 134.666	Volume: 341.625
Hydrophobic surface: 499.37	Hydrophilic surface: 134.622

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.