MMsINC Database Search


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MMsINC code: MMs01610962

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CC(=O)NCC(=O)Nc1c(cccc1C)C)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C21H24N2O4/c1-4-18(24)16-8-10-17(11-9-16)27-13-20(26)22-12-19(25)23-21-14(2)6-5-7-15(21)3/h5-11H,4,12-13H2,1-3H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.383 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.43924	SlogP: 3.02984	Reactive groups: 0

Topological Properties
Globularity: 0.0270085	Sterimol/B1: 2.98895	Sterimol/B2: 3.27583	Sterimol/B3: 4.66213
Sterimol/B4: 6.33526	Sterimol/L: 21.5705

Surface and Volume Properties
Accessible surface: 684.517	Positive charged surface: 429.214	Negative charged surface: 255.303	Volume: 360.375
Hydrophobic surface: 536.957	Hydrophilic surface: 147.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.