MMsINC Database Search


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

MMsINC code: MMs00245818

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.639 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.80066	SlogP: 3.5639	Reactive groups: 0

Topological Properties
Globularity: 0.11796	Sterimol/B1: 2.46346	Sterimol/B2: 3.90967	Sterimol/B3: 5.21964
Sterimol/B4: 9.12987	Sterimol/L: 18.4832

Surface and Volume Properties
Accessible surface: 644.331	Positive charged surface: 431.318	Negative charged surface: 213.014	Volume: 359
Hydrophobic surface: 512.921	Hydrophilic surface: 131.41

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.