MMsINC Database Search


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

MMsINC code: MMs01941298

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

o1c2ncnc(NCCc3cc(OC)c(OC)cc3)c2c(C)c1C

InChI:

InChI=1/C18H21N3O3/c1-11-12(2)24-18-16(11)17(20-10-21-18)19-8-7-13-5-6-14(22-3)15(9-13)23-4/h5-6,9-10H,7-8H2,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1611 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -5.00928	SlogP: 3.51141	Reactive groups: 0

Topological Properties
Globularity: 0.0959698	Sterimol/B1: 2.27552	Sterimol/B2: 4.32311	Sterimol/B3: 4.7792
Sterimol/B4: 6.86062	Sterimol/L: 18.791

Surface and Volume Properties
Accessible surface: 607.363	Positive charged surface: 453.144	Negative charged surface: 148.413	Volume: 320.5
Hydrophobic surface: 489.545	Hydrophilic surface: 117.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.