MMsINC Database Search


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

MMsINC code: MMs02244996

Type: Neutral
Formula: C₂₀H₃₂N₂O₃

SMILES:

O(CCN1CCN(CC1)C(OCC)=O)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C20H32N2O3/c1-5-20(3,4)17-7-9-18(10-8-17)25-16-15-21-11-13-22(14-12-21)19(23)24-6-2/h7-10H,5-6,11-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3069 kcal/mol

Physical Properties
Molecular Weight: 348.487 g/mol	logS: -4.4874	SlogP: 3.5271	Reactive groups: 0

Topological Properties
Globularity: 0.0561894	Sterimol/B1: 2.59877	Sterimol/B2: 3.79037	Sterimol/B3: 4.79241
Sterimol/B4: 6.75076	Sterimol/L: 19.4675

Surface and Volume Properties
Accessible surface: 670.694	Positive charged surface: 510.666	Negative charged surface: 160.028	Volume: 369.25
Hydrophobic surface: 553.188	Hydrophilic surface: 117.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02244997
NCID-ZINC01589821