MMsINC Database Search


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

MMsINC code: MMs03702447

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ncccc1-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

InChI=1/C20H23N3O3/c1-12-8-9-14(20(24)25)16-13(6-3-4-10-21)18(23-17(12)16)15-7-5-11-22-19(15)26-2/h5,7-9,11,23H,3-4,6,10,21H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3812 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.43326	SlogP: 3.52649	Reactive groups: 0

Topological Properties
Globularity: 0.254593	Sterimol/B1: 3.1958	Sterimol/B2: 5.97288	Sterimol/B3: 6.2372
Sterimol/B4: 6.32365	Sterimol/L: 14.326

Surface and Volume Properties
Accessible surface: 609.541	Positive charged surface: 457.591	Negative charged surface: 147.778	Volume: 345.625
Hydrophobic surface: 451.423	Hydrophilic surface: 158.118

Pharmacophoric Properties
Hydrogen bond donors: 4	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.