MMsINC Database Search


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MMsINC code: MMs03780524

Type: Neutral
Formula: C₁₉H₂₆N₂O₃

SMILES:

O1CC(NC1c1ccc(OCCCCCc2onc(c2)C)cc1)C

InChI:

InChI=1/C19H26N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15,19-20H,3-6,11,13H2,1-2H3/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5951 kcal/mol

Physical Properties
Molecular Weight: 330.428 g/mol	logS: -3.22252	SlogP: 3.87719	Reactive groups: 0

Topological Properties
Globularity: 0.0209409	Sterimol/B1: 2.71166	Sterimol/B2: 4.04791	Sterimol/B3: 4.31197
Sterimol/B4: 4.96387	Sterimol/L: 22.3092

Surface and Volume Properties
Accessible surface: 663.589	Positive charged surface: 462.581	Negative charged surface: 201.008	Volume: 338.75
Hydrophobic surface: 576.803	Hydrophilic surface: 86.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.