MMsINC Database Search


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MMsINC code: MMs00701709

Type: Neutral
Formula: C₂₆H₂₁NO₃

SMILES:

O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C26H21NO3/c1-17-12-14-19(15-13-17)23(28)16-30-26(29)24-18(2)25(20-8-4-3-5-9-20)27-22-11-7-6-10-21(22)24/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.696 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -7.48397	SlogP: 5.55834	Reactive groups: 0

Topological Properties
Globularity: 0.0405479	Sterimol/B1: 3.6346	Sterimol/B2: 4.23264	Sterimol/B3: 4.93244
Sterimol/B4: 7.99159	Sterimol/L: 20.0682

Surface and Volume Properties
Accessible surface: 692.948	Positive charged surface: 370.148	Negative charged surface: 315.696	Volume: 387.875
Hydrophobic surface: 610.404	Hydrophilic surface: 82.544

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: 1

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Ions/Tautomers related molecules: no related molecules available.