MMsINC Database Search


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MMsINC code: MMs01060080

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C25H28N2O3/c1-18-19(2)27(17-20-6-4-3-5-7-20)23-9-8-21(16-22(18)23)24(28)26-12-10-25(11-13-26)29-14-15-30-25/h3-9,16H,10-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5687 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -4.89315	SlogP: 4.55194	Reactive groups: 0

Topological Properties
Globularity: 0.0485795	Sterimol/B1: 2.29662	Sterimol/B2: 2.43582	Sterimol/B3: 4.932
Sterimol/B4: 8.02242	Sterimol/L: 19.0524

Surface and Volume Properties
Accessible surface: 669.147	Positive charged surface: 455.512	Negative charged surface: 209.064	Volume: 404.125
Hydrophobic surface: 607.53	Hydrophilic surface: 61.617

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.