MMsINC Database Search


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MMsINC code: MMs00662160

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O1c2cc(ccc2OC1)-c1nc2c(cccc2)c(c1)C(=O)N(CCC)CCC

InChI:

InChI=1/C23H24N2O3/c1-3-11-25(12-4-2)23(26)18-14-20(24-19-8-6-5-7-17(18)19)16-9-10-21-22(13-16)28-15-27-21/h5-10,13-14H,3-4,11-12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5527 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -5.4218	SlogP: 4.8927	Reactive groups: 0

Topological Properties
Globularity: 0.158196	Sterimol/B1: 2.326	Sterimol/B2: 4.87855	Sterimol/B3: 7.10915
Sterimol/B4: 8.00952	Sterimol/L: 16.8164

Surface and Volume Properties
Accessible surface: 648.513	Positive charged surface: 414.226	Negative charged surface: 227.017	Volume: 372.5
Hydrophobic surface: 509.657	Hydrophilic surface: 138.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.