MMsINC Database Search


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

MMsINC code: MMs02056818

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O1c2c(cccc2)C(=O)CC12CCN(CC2)C(=O)Cc1ccc(OCC)cc1

InChI:

InChI=1/C23H25NO4/c1-2-27-18-9-7-17(8-10-18)15-22(26)24-13-11-23(12-14-24)16-20(25)19-5-3-4-6-21(19)28-23/h3-10H,2,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7407 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -4.59685	SlogP: 3.65437	Reactive groups: 0

Topological Properties
Globularity: 0.0494527	Sterimol/B1: 3.47375	Sterimol/B2: 4.28216	Sterimol/B3: 4.31958
Sterimol/B4: 4.99234	Sterimol/L: 20.6071

Surface and Volume Properties
Accessible surface: 660.81	Positive charged surface: 433.894	Negative charged surface: 226.916	Volume: 370.5
Hydrophobic surface: 565.379	Hydrophilic surface: 95.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.