MMsINC Database Search


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MMsINC code: MMs01051337

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CC)c1ccc(OCC)cc1NC(=O)C(N1Cc2c(cccc2)C1=O)C

InChI:

InChI=1/C21H24N2O4/c1-4-26-16-10-11-19(27-5-2)18(12-16)22-20(24)14(3)23-13-15-8-6-7-9-17(15)21(23)25/h6-12,14H,4-5,13H2,1-3H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.864 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.62624	SlogP: 3.7334	Reactive groups: 0

Topological Properties
Globularity: 0.0588986	Sterimol/B1: 2.10332	Sterimol/B2: 3.47425	Sterimol/B3: 4.37697
Sterimol/B4: 11.6993	Sterimol/L: 16.554

Surface and Volume Properties
Accessible surface: 682.803	Positive charged surface: 456.437	Negative charged surface: 226.366	Volume: 360.25
Hydrophobic surface: 550.425	Hydrophilic surface: 132.378

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.