MMsINC Database Search


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MMsINC code: MMs01882302

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O=C1c2c(ccc(C(=O)N3CCC(CC3)C)c2NCCO)C(=O)c2c1cccc2

InChI:

InChI=1/C23H24N2O4/c1-14-8-11-25(12-9-14)23(29)18-7-6-17-19(20(18)24-10-13-26)22(28)16-5-3-2-4-15(16)21(17)27/h2-7,14,24,26H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.998 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -4.78843	SlogP: 2.7383	Reactive groups: 0

Topological Properties
Globularity: 0.085458	Sterimol/B1: 2.29311	Sterimol/B2: 4.87628	Sterimol/B3: 6.24867
Sterimol/B4: 6.70775	Sterimol/L: 17.5814

Surface and Volume Properties
Accessible surface: 630.311	Positive charged surface: 438.261	Negative charged surface: 192.05	Volume: 374.625
Hydrophobic surface: 477.457	Hydrophilic surface: 152.854

Pharmacophoric Properties
Hydrogen bond donors: 2	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.