MMsINC Database Search


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MMsINC code: MMs02711210

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)cnc(C(OC(C)C)=O)c3COC

InChI:

InChI=1/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.948 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -5.38687	SlogP: 5.5395	Reactive groups: 0

Topological Properties
Globularity: 0.039087	Sterimol/B1: 2.34268	Sterimol/B2: 3.33177	Sterimol/B3: 5.35472
Sterimol/B4: 7.63319	Sterimol/L: 20.0672

Surface and Volume Properties
Accessible surface: 716.292	Positive charged surface: 479.996	Negative charged surface: 225.259	Volume: 394.5
Hydrophobic surface: 592.222	Hydrophilic surface: 124.07

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

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Ions/Tautomers related molecules: no related molecules available.