MMsINC Database Search


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

MMsINC code: MMs01965137

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O(C)c1cc2c(N(CC(=O)Nc3ccccc3)C(=O)N(CC)C2=O)cc1OC

InChI:

InChI=1/C20H21N3O5/c1-4-22-19(25)14-10-16(27-2)17(28-3)11-15(14)23(20(22)26)12-18(24)21-13-8-6-5-7-9-13/h5-11H,4,12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0022 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -4.15032	SlogP: 2.7446	Reactive groups: 0

Topological Properties
Globularity: 0.130575	Sterimol/B1: 2.49846	Sterimol/B2: 3.11139	Sterimol/B3: 5.12839
Sterimol/B4: 10.6356	Sterimol/L: 15.3989

Surface and Volume Properties
Accessible surface: 639.731	Positive charged surface: 446.682	Negative charged surface: 193.049	Volume: 355.5
Hydrophobic surface: 506.469	Hydrophilic surface: 133.262

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.