MMsINC Database Search


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MMsINC code: MMs01403914

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(C)c1cc(NC(=O)C(NCCC(C)C)c2ccccc2)ccc1

InChI:

InChI=1/C20H26N2O2/c1-15(2)12-13-21-19(16-8-5-4-6-9-16)20(23)22-17-10-7-11-18(14-17)24-3/h4-11,14-15,19,21H,12-13H2,1-3H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.668 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -4.73161	SlogP: 4.1062	Reactive groups: 0

Topological Properties
Globularity: 0.0474657	Sterimol/B1: 2.99181	Sterimol/B2: 3.68137	Sterimol/B3: 4.02109
Sterimol/B4: 8.66991	Sterimol/L: 18.9113

Surface and Volume Properties
Accessible surface: 638.221	Positive charged surface: 435.249	Negative charged surface: 202.972	Volume: 341.75
Hydrophobic surface: 547.567	Hydrophilic surface: 90.654

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: no related molecules available.