MMsINC Database Search


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MMsINC code: MMs00261268

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C21H24N2O4/c1-3-12-26-21(25)16-8-10-18(11-9-16)27-14-17(24)13-23-15(2)22-19-6-4-5-7-20(19)23/h4-11,17,24H,3,12-14H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0226 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.24377	SlogP: 3.61782	Reactive groups: 0

Topological Properties
Globularity: 0.0504244	Sterimol/B1: 2.51023	Sterimol/B2: 4.82809	Sterimol/B3: 5.54889
Sterimol/B4: 6.4226	Sterimol/L: 21.8245

Surface and Volume Properties
Accessible surface: 680.929	Positive charged surface: 433.647	Negative charged surface: 247.282	Volume: 363.25
Hydrophobic surface: 556.98	Hydrophilic surface: 123.949

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

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Ions/Tautomers related molecules: no related molecules available.