MMsINC Database Search


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MMsINC code: MMs01024949

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1cc2n(C)c(C(O)=O)c(c2cc1)CNCCCc1ccccc1

InChI:

InChI=1/C21H24N2O3/c1-23-19-13-16(26-2)10-11-17(19)18(20(23)21(24)25)14-22-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,22H,6,9,12,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.884 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.51313	SlogP: 4.23307	Reactive groups: 0

Topological Properties
Globularity: 0.063125	Sterimol/B1: 2.52627	Sterimol/B2: 3.85903	Sterimol/B3: 4.97081
Sterimol/B4: 8.62274	Sterimol/L: 17.8606

Surface and Volume Properties
Accessible surface: 651.981	Positive charged surface: 457.615	Negative charged surface: 189.615	Volume: 355.125
Hydrophobic surface: 540.421	Hydrophilic surface: 111.56

Pharmacophoric Properties
Hydrogen bond donors: 3	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.