MMsINC Database Search


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

MMsINC code: MMs00164501

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2ncn(c2cc1)C(C)(C)C

InChI:

InChI=1/C21H25N3O4/c1-21(2,3)24-12-22-15-11-14(7-8-16(15)24)23-20(25)13-9-17(26-4)19(28-6)18(10-13)27-5/h7-12H,1-6H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.984 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.80135	SlogP: 4.3809	Reactive groups: 0

Topological Properties
Globularity: 0.0288337	Sterimol/B1: 2.84685	Sterimol/B2: 3.87192	Sterimol/B3: 4.92058
Sterimol/B4: 6.77063	Sterimol/L: 19.8831

Surface and Volume Properties
Accessible surface: 669.346	Positive charged surface: 501.237	Negative charged surface: 168.108	Volume: 372.5
Hydrophobic surface: 534.896	Hydrophilic surface: 134.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.