MMsINC Database Search


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

MMsINC code: MMs03310074

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O1CCOc2c1cc(NC(=O)CCn1c3cc(C)c(cc3nc1)C)cc2

InChI:

InChI=1/C20H21N3O3/c1-13-9-16-17(10-14(13)2)23(12-21-16)6-5-20(24)22-15-3-4-18-19(11-15)26-8-7-25-18/h3-4,9-12H,5-8H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4474 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.77438	SlogP: 3.71954	Reactive groups: 0

Topological Properties
Globularity: 0.0344467	Sterimol/B1: 2.72059	Sterimol/B2: 3.69295	Sterimol/B3: 4.47584
Sterimol/B4: 6.16381	Sterimol/L: 20.2774

Surface and Volume Properties
Accessible surface: 627.671	Positive charged surface: 435.669	Negative charged surface: 192.002	Volume: 337
Hydrophobic surface: 535.476	Hydrophilic surface: 92.195

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.