MMsINC Database Search


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MMsINC code: MMs01436965

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(CC(=O)c1cc(n(CCCOC)c1C)C)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C25H26N2O3/c1-18-15-24(19(2)27(18)13-4-14-29-3)25(28)17-30-23-11-9-22(10-12-23)21-7-5-20(16-26)6-8-21/h5-12,15H,4,13-14,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.969 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.62024	SlogP: 5.20822	Reactive groups: 0

Topological Properties
Globularity: 0.0168907	Sterimol/B1: 2.13344	Sterimol/B2: 2.37914	Sterimol/B3: 4.94851
Sterimol/B4: 7.47804	Sterimol/L: 25.6184

Surface and Volume Properties
Accessible surface: 747.455	Positive charged surface: 451.499	Negative charged surface: 284.885	Volume: 408.75
Hydrophobic surface: 613.956	Hydrophilic surface: 133.499

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.