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PUBCHEM-ZINC00627409

MMsINC code: MMs02715508

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)NCc1ccccc1C

InChI:

InChI=1/C23H24N2O4/c1-15-8-2-3-9-16(15)14-24-21(26)19-12-6-7-13-20(19)25-22(27)17-10-4-5-11-18(17)23(28)29/h2-9,12-13,17-18H,10-11,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2942 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -3.90222	SlogP: 3.79692	Reactive groups: 0

Topological Properties
Globularity: 0.102576	Sterimol/B1: 2.30122	Sterimol/B2: 3.70854	Sterimol/B3: 7.02271
Sterimol/B4: 7.15704	Sterimol/L: 18.298

Surface and Volume Properties
Accessible surface: 670.167	Positive charged surface: 407.323	Negative charged surface: 262.844	Volume: 377.75
Hydrophobic surface: 515.641	Hydrophilic surface: 154.526

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02715509
PUBCHEM-ZINC00627409