MMsINC Database Search


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MMsINC code: MMs01269676

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)N(CC)CC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.476 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.52171	SlogP: 3.9356	Reactive groups: 0

Topological Properties
Globularity: 0.0317312	Sterimol/B1: 1.98687	Sterimol/B2: 5.06428	Sterimol/B3: 7.53211
Sterimol/B4: 7.83059	Sterimol/L: 16.5055

Surface and Volume Properties
Accessible surface: 688.634	Positive charged surface: 442.77	Negative charged surface: 236.689	Volume: 385.5
Hydrophobic surface: 557.394	Hydrophilic surface: 131.24

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: no related molecules available.