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MMsINC code: MMs00887654

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCN(CC1)CCCc1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-25-20-11-5-10-19(17-20)21(24)23-15-13-22(14-16-23)12-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-11,17H,6,9,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.326 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.55327	SlogP: 3.08577	Reactive groups: 0

Topological Properties
Globularity: 0.0593484	Sterimol/B1: 2.32384	Sterimol/B2: 2.79675	Sterimol/B3: 4.41593
Sterimol/B4: 9.23678	Sterimol/L: 16.6983

Surface and Volume Properties
Accessible surface: 641.634	Positive charged surface: 455.615	Negative charged surface: 186.02	Volume: 350.375
Hydrophobic surface: 596.107	Hydrophilic surface: 45.527

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: 1

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Ions/Tautomers related molecules

MMs00887655
CHEMDIV-ZINC02760562