MMsINC Database Search


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MMsINC code: MMs00990422

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O(C(=O)CCC)c1c2c(c3n(c(C)c(c3c1)C(OCC)=O)-c1ccccc1)cccc2

InChI:

InChI=1/C26H25NO4/c1-4-11-23(28)31-22-16-21-24(26(29)30-5-2)17(3)27(18-12-7-6-8-13-18)25(21)20-15-10-9-14-19(20)22/h6-10,12-16H,4-5,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.572 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -7.36337	SlogP: 5.97432	Reactive groups: 0

Topological Properties
Globularity: 0.0842937	Sterimol/B1: 3.11095	Sterimol/B2: 4.5012	Sterimol/B3: 6.30078
Sterimol/B4: 8.91825	Sterimol/L: 17.0973

Surface and Volume Properties
Accessible surface: 725.654	Positive charged surface: 433.412	Negative charged surface: 276.74	Volume: 408
Hydrophobic surface: 614.005	Hydrophilic surface: 111.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.