MMsINC Database Search


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MMsINC code: MMs00425621

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(CCCN1c2c(cc(cc2)C)C(NC(=O)C)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O3/c1-14-5-8-17(9-6-14)26-12-4-11-23-19-10-7-15(2)13-18(19)20(21(23)25)22-16(3)24/h5-10,13,20H,4,11-12H2,1-3H3,(H,22,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.604 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.77764	SlogP: 3.39184	Reactive groups: 0

Topological Properties
Globularity: 0.058148	Sterimol/B1: 3.81297	Sterimol/B2: 3.9719	Sterimol/B3: 5.57934
Sterimol/B4: 6.62551	Sterimol/L: 18.1903

Surface and Volume Properties
Accessible surface: 671.661	Positive charged surface: 419.64	Negative charged surface: 252.021	Volume: 355.25
Hydrophobic surface: 584.215	Hydrophilic surface: 87.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.