MMsINC Database Search


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MMsINC code: MMs01982025

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C(=O)c1cnc2c(ccc3c2cccc3)c1Nc1ccc(cc1)C(=O)C)CC

InChI:

InChI=1/C24H20N2O3/c1-3-29-24(28)21-14-25-22-19-7-5-4-6-17(19)10-13-20(22)23(21)26-18-11-8-16(9-12-18)15(2)27/h4-14H,3H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.143 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -6.49283	SlogP: 5.5109	Reactive groups: 0

Topological Properties
Globularity: 0.0954688	Sterimol/B1: 2.04211	Sterimol/B2: 3.97137	Sterimol/B3: 4.40521
Sterimol/B4: 12.4039	Sterimol/L: 16.5952

Surface and Volume Properties
Accessible surface: 660.099	Positive charged surface: 406.022	Negative charged surface: 241.039	Volume: 370.375
Hydrophobic surface: 542.144	Hydrophilic surface: 117.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.