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MMsINC code: MMs02305901

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

Oc1cc(N(CC)CC)ccc1Cc1ccc(N(CC)CC)cc1O

InChI:

InChI=1/C21H30N2O2/c1-5-22(6-2)18-11-9-16(20(24)14-18)13-17-10-12-19(15-21(17)25)23(7-3)8-4/h9-12,14-15,24-25H,5-8,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6814 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -3.62757	SlogP: 4.38097	Reactive groups: 0

Topological Properties
Globularity: 0.113156	Sterimol/B1: 2.73887	Sterimol/B2: 3.73292	Sterimol/B3: 5.96119
Sterimol/B4: 6.52468	Sterimol/L: 17.0641

Surface and Volume Properties
Accessible surface: 644.723	Positive charged surface: 466.985	Negative charged surface: 177.738	Volume: 369.125
Hydrophobic surface: 453.165	Hydrophilic surface: 191.558

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.