MMsINC Database Search


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MMsINC code: MMs01790508

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1c(OCN(C1)c1ccc(OCCCC)cc1)c2C

InChI:

InChI=1/C26H25NO4/c1-3-4-13-29-20-11-9-19(10-12-20)27-15-18-14-23-21-7-5-6-8-22(21)26(28)31-25(23)17(2)24(18)30-16-27/h5-12,14H,3-4,13,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.915 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -7.54664	SlogP: 5.99642	Reactive groups: 0

Topological Properties
Globularity: 0.0106849	Sterimol/B1: 2.75347	Sterimol/B2: 3.12829	Sterimol/B3: 4.64924
Sterimol/B4: 7.28317	Sterimol/L: 21.7577

Surface and Volume Properties
Accessible surface: 715.14	Positive charged surface: 449.912	Negative charged surface: 254.817	Volume: 403
Hydrophobic surface: 607.514	Hydrophilic surface: 107.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.