MMsINC Database Search


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MMsINC code: MMs03211466

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O1c2cc(N(CC)CC)ccc2C=CC12Oc1c(C=C2C)cccc1

InChI:

InChI=1/C22H23NO2/c1-4-23(5-2)19-11-10-17-12-13-22(25-21(17)15-19)16(3)14-18-8-6-7-9-20(18)24-22/h6-15H,4-5H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.829 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.19116	SlogP: 5.1306	Reactive groups: 0

Topological Properties
Globularity: 0.071801	Sterimol/B1: 3.60034	Sterimol/B2: 3.68256	Sterimol/B3: 4.01788
Sterimol/B4: 6.34354	Sterimol/L: 17.4817

Surface and Volume Properties
Accessible surface: 584.891	Positive charged surface: 364.879	Negative charged surface: 220.012	Volume: 342.25
Hydrophobic surface: 490.756	Hydrophilic surface: 94.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.