MMsINC Database Search


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MMsINC code: MMs01662849

Type: Neutral
Formula: C₂₅H₂₃NO₂

SMILES:

o1c2c(nc1\C=C\c1ccc(OCCCC)cc1)cc(cc2)-c1ccccc1

InChI:

InChI=1/C25H23NO2/c1-2-3-17-27-22-13-9-19(10-14-22)11-16-25-26-23-18-21(12-15-24(23)28-25)20-7-5-4-6-8-20/h4-16,18H,2-3,17H2,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2055 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -7.61495	SlogP: 6.8441	Reactive groups: 0

Topological Properties
Globularity: 0.00270701	Sterimol/B1: 2.37483	Sterimol/B2: 2.37648	Sterimol/B3: 3.53727
Sterimol/B4: 6.49542	Sterimol/L: 24.769

Surface and Volume Properties
Accessible surface: 706.708	Positive charged surface: 403.316	Negative charged surface: 292.593	Volume: 381.375
Hydrophobic surface: 630.58	Hydrophilic surface: 76.128

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.