MMsINC Database Search


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

MMsINC code: MMs03879060

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

Oc1n(c2c(cc(cc2)C)c1N=NC(=O)c1ccc(O)cc1)CCC(C)C

InChI:

InChI=1/C21H23N3O3/c1-13(2)10-11-24-18-9-4-14(3)12-17(18)19(21(24)27)22-23-20(26)15-5-7-16(25)8-6-15/h4-9,12-13,25,27H,10-11H2,1-3H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4366 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.41364	SlogP: 5.59752	Reactive groups: 0

Topological Properties
Globularity: 0.0342173	Sterimol/B1: 2.02487	Sterimol/B2: 3.2468	Sterimol/B3: 3.29276
Sterimol/B4: 11.7026	Sterimol/L: 16.6822

Surface and Volume Properties
Accessible surface: 665.841	Positive charged surface: 393.925	Negative charged surface: 266.008	Volume: 359.75
Hydrophobic surface: 501.327	Hydrophilic surface: 164.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.