MMsINC Database Search


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MMsINC code: MMs01774280

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(C(=O)c1cc(Nc2c3cc(ccc3ncc2C(OCC)=O)C)ccc1)CCC

InChI:

InChI=1/C23H24N2O4/c1-4-11-29-22(26)16-7-6-8-17(13-16)25-21-18-12-15(3)9-10-20(18)24-14-19(21)23(27)28-5-2/h6-10,12-14H,4-5,11H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.769 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.68731	SlogP: 5.03032	Reactive groups: 0

Topological Properties
Globularity: 0.0562151	Sterimol/B1: 3.50999	Sterimol/B2: 4.50184	Sterimol/B3: 7.68953
Sterimol/B4: 7.93963	Sterimol/L: 18.0658

Surface and Volume Properties
Accessible surface: 711.567	Positive charged surface: 487.057	Negative charged surface: 221.915	Volume: 387.375
Hydrophobic surface: 568.686	Hydrophilic surface: 142.881

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

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Ions/Tautomers related molecules: no related molecules available.