MMsINC Database Search


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

MMsINC code: MMs00298617

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)C(OC(=O)C)c2ccccc2)cc1

InChI:

InChI=1/C21H24N2O4/c1-16(24)27-20(17-6-4-3-5-7-17)21(25)23-14-12-22(13-15-23)18-8-10-19(26-2)11-9-18/h3-11,20H,12-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.091 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.76152	SlogP: 2.7437	Reactive groups: 0

Topological Properties
Globularity: 0.0982347	Sterimol/B1: 3.81395	Sterimol/B2: 4.13268	Sterimol/B3: 4.27621
Sterimol/B4: 6.73294	Sterimol/L: 19.0216

Surface and Volume Properties
Accessible surface: 630.989	Positive charged surface: 424.754	Negative charged surface: 206.235	Volume: 360
Hydrophobic surface: 547.906	Hydrophilic surface: 83.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.