MMsINC Database Search


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MMsINC code: MMs02403483

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

Oc1c2c(ccc1Cc1ccc(N(CC)CC)cc1)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C25H23NO4/c1-3-26(4-2)17-11-8-15(9-12-17)14-16-10-13-19-22(23(16)28)25(30)21-18(24(19)29)6-5-7-20(21)27/h5-13,27-28H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.792 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -5.54586	SlogP: 4.31017	Reactive groups: 0

Topological Properties
Globularity: 0.101055	Sterimol/B1: 2.46362	Sterimol/B2: 3.64947	Sterimol/B3: 4.68975
Sterimol/B4: 8.43293	Sterimol/L: 17.7918

Surface and Volume Properties
Accessible surface: 661.598	Positive charged surface: 418.162	Negative charged surface: 243.436	Volume: 389
Hydrophobic surface: 477.106	Hydrophilic surface: 184.492

Pharmacophoric Properties
Hydrogen bond donors: 2	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.