MMsINC Database Search


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MMsINC code: MMs00842510

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)CNC(=O)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H24N2O2/c1-3-25-18-11-8-16(9-12-18)14-22-21(24)13-10-17-15-23(2)20-7-5-4-6-19(17)20/h4-9,11-12,15H,3,10,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0625 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.8038	SlogP: 4.45157	Reactive groups: 0

Topological Properties
Globularity: 0.0624759	Sterimol/B1: 3.22903	Sterimol/B2: 3.65242	Sterimol/B3: 5.416
Sterimol/B4: 5.93432	Sterimol/L: 19.9491

Surface and Volume Properties
Accessible surface: 667.122	Positive charged surface: 449.977	Negative charged surface: 212.434	Volume: 348.25
Hydrophobic surface: 568.824	Hydrophilic surface: 98.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.