MMsINC Database Search


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

MMsINC code: MMs00993299

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CCCCC)c1ccccc1CN1c2c(cc(cc2)C)C(=O)C1=O

InChI:

InChI=1/C21H23NO3/c1-3-4-7-12-25-19-9-6-5-8-16(19)14-22-18-11-10-15(2)13-17(18)20(23)21(22)24/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0543 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.78635	SlogP: 4.55992	Reactive groups: 0

Topological Properties
Globularity: 0.0549822	Sterimol/B1: 2.94111	Sterimol/B2: 3.53156	Sterimol/B3: 4.30281
Sterimol/B4: 7.84108	Sterimol/L: 17.7954

Surface and Volume Properties
Accessible surface: 621.952	Positive charged surface: 403.951	Negative charged surface: 218	Volume: 341
Hydrophobic surface: 516.804	Hydrophilic surface: 105.148

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: no related molecules available.