MMsINC Database Search


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

MMsINC code: MMs00653467

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc(NC(=O)c2ccc(-n3nc(cc3C)C)cc2)cc(OC)c1

InChI:

InChI=1/C20H21N3O3/c1-13-9-14(2)23(22-13)17-7-5-15(6-8-17)20(24)21-16-10-18(25-3)12-19(11-16)26-4/h5-12H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.582 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.23632	SlogP: 3.75864	Reactive groups: 0

Topological Properties
Globularity: 0.0119349	Sterimol/B1: 2.49849	Sterimol/B2: 2.70906	Sterimol/B3: 3.04896
Sterimol/B4: 6.85428	Sterimol/L: 19.5577

Surface and Volume Properties
Accessible surface: 640.688	Positive charged surface: 425.896	Negative charged surface: 214.792	Volume: 343.625
Hydrophobic surface: 564.113	Hydrophilic surface: 76.575

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.