MMsINC Database Search


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MMsINC code: MMs01195398

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1n(c2c(c1)c(OCc1ccccc1)ccc2)CC=C

InChI:

InChI=1/C23H24N2O3/c1-2-11-25-20-9-6-10-22(28-17-18-7-4-3-5-8-18)19(20)16-21(25)23(26)24-12-14-27-15-13-24/h2-10,16H,1,11-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.909 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -4.36784	SlogP: 4.4115	Reactive groups: 0

Topological Properties
Globularity: 0.075149	Sterimol/B1: 2.7813	Sterimol/B2: 4.48903	Sterimol/B3: 4.75545
Sterimol/B4: 7.83109	Sterimol/L: 15.949

Surface and Volume Properties
Accessible surface: 670.281	Positive charged surface: 438.143	Negative charged surface: 226.449	Volume: 372.125
Hydrophobic surface: 576.481	Hydrophilic surface: 93.8

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.