MMsINC Database Search


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MMsINC code: MMs01195150

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(Cc1ccccc1)c1c2cc(n(c2ccc1)CC=C)C(=O)N1CCCC1

InChI:

InChI=1/C23H24N2O2/c1-2-13-25-20-11-8-12-22(27-17-18-9-4-3-5-10-18)19(20)16-21(25)23(26)24-14-6-7-15-24/h2-5,8-12,16H,1,6-7,13-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.177 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -4.62874	SlogP: 5.1751	Reactive groups: 0

Topological Properties
Globularity: 0.0692783	Sterimol/B1: 2.83701	Sterimol/B2: 4.66589	Sterimol/B3: 4.72216
Sterimol/B4: 8.74506	Sterimol/L: 16.1146

Surface and Volume Properties
Accessible surface: 657.084	Positive charged surface: 423.746	Negative charged surface: 227.624	Volume: 366.875
Hydrophobic surface: 574.408	Hydrophilic surface: 82.676

Pharmacophoric Properties
Hydrogen bond donors: 0	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.