MMsINC Database Search


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MMsINC code: MMs02961406

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O=C(C)c1cc(n(CCC(=O)Nc2ccc(cc2)C)c1C)-c1ccccc1

InChI:

InChI=1/C23H24N2O2/c1-16-9-11-20(12-10-16)24-23(27)13-14-25-17(2)21(18(3)26)15-22(25)19-7-5-4-6-8-19/h4-12,15H,13-14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8323 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.09522	SlogP: 5.26974	Reactive groups: 0

Topological Properties
Globularity: 0.0444188	Sterimol/B1: 2.95575	Sterimol/B2: 4.41599	Sterimol/B3: 4.99815
Sterimol/B4: 7.38896	Sterimol/L: 18.7967

Surface and Volume Properties
Accessible surface: 659.472	Positive charged surface: 383.087	Negative charged surface: 276.386	Volume: 368.5
Hydrophobic surface: 578.476	Hydrophilic surface: 80.996

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.