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MMsINC code: MMs03065593

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C20H22N2O2/c1-3-24-20-15(8-6-10-17(20)23-2)18-19-14(11-12-21-18)13-7-4-5-9-16(13)22-19/h4-10,18,21-22H,3,11-12H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0991 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.94794	SlogP: 3.90577	Reactive groups: 0

Topological Properties
Globularity: 0.288384	Sterimol/B1: 2.29332	Sterimol/B2: 5.14967	Sterimol/B3: 5.98557
Sterimol/B4: 8.70891	Sterimol/L: 14.831

Surface and Volume Properties
Accessible surface: 579.954	Positive charged surface: 406.501	Negative charged surface: 167.972	Volume: 323
Hydrophobic surface: 525.225	Hydrophilic surface: 54.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03065594
PUBCHEM-ZINC03738959