MMsINC Database Search


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MMsINC code: MMs02898652

Type: Neutral
Formula: C₂₅H₂₆N₂O

SMILES:

O(C)c1ccccc1C(Nc1cc(C)c(cc1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C25H26N2O/c1-16-13-14-19(15-17(16)2)27-25(21-10-6-8-12-23(21)28-4)24-18(3)26-22-11-7-5-9-20(22)24/h5-15,25-27H,1-4H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.502 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -6.31865	SlogP: 6.39876	Reactive groups: 0

Topological Properties
Globularity: 0.249357	Sterimol/B1: 4.58017	Sterimol/B2: 5.88533	Sterimol/B3: 6.34116
Sterimol/B4: 6.46691	Sterimol/L: 14.9008

Surface and Volume Properties
Accessible surface: 645.838	Positive charged surface: 398.949	Negative charged surface: 243.354	Volume: 387.125
Hydrophobic surface: 614.239	Hydrophilic surface: 31.599

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.