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MMsINC code: MMs02579507

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O1c2c(cccc2)C(=O)C(OCC(=O)N2CCN(CC2)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O4/c1-16-7-9-17(10-8-16)22-23(21(27)18-5-3-4-6-19(18)29-22)28-15-20(26)25-13-11-24(2)12-14-25/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.62 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.22213	SlogP: 2.72952	Reactive groups: 1

Topological Properties
Globularity: 0.103061	Sterimol/B1: 2.39649	Sterimol/B2: 4.0072	Sterimol/B3: 4.14201
Sterimol/B4: 10.1204	Sterimol/L: 17.7628

Surface and Volume Properties
Accessible surface: 672.614	Positive charged surface: 469.749	Negative charged surface: 202.865	Volume: 381.375
Hydrophobic surface: 607.001	Hydrophilic surface: 65.613

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

MMs02579508
OTAVA-ZINC01994327