MMsINC Database Search


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

MMsINC code: MMs00944266

Type: Neutral
Formula: C₂₀H₂₉N₃O₄

SMILES:

O1CCN(CC1)CCCNC(=O)C1N(CCC1)C(OCc1ccccc1)=O

InChI:

InChI=1/C20H29N3O4/c24-19(21-9-5-10-22-12-14-26-15-13-22)18-8-4-11-23(18)20(25)27-16-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4196 kcal/mol

Physical Properties
Molecular Weight: 375.469 g/mol	logS: -2.61793	SlogP: 1.8925	Reactive groups: 0

Topological Properties
Globularity: 0.0302945	Sterimol/B1: 2.77431	Sterimol/B2: 3.25137	Sterimol/B3: 4.00466
Sterimol/B4: 7.56971	Sterimol/L: 21.8

Surface and Volume Properties
Accessible surface: 712.464	Positive charged surface: 545.367	Negative charged surface: 167.098	Volume: 371.5
Hydrophobic surface: 630.126	Hydrophilic surface: 82.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00944267
CHEMDIV-ZINC04716362