MMsINC Database Search


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MMsINC code: MMs03211164

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O(CC)c1ccc(NC(C(=O)NCCC)c2ccccc2)cc1

InChI:

InChI=1/C19H24N2O2/c1-3-14-20-19(22)18(15-8-6-5-7-9-15)21-16-10-12-17(13-11-16)23-4-2/h5-13,18,21H,3-4,14H2,1-2H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.167 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -4.02838	SlogP: 3.8602	Reactive groups: 0

Topological Properties
Globularity: 0.102027	Sterimol/B1: 2.57145	Sterimol/B2: 2.904	Sterimol/B3: 5.28734
Sterimol/B4: 7.999	Sterimol/L: 18.508

Surface and Volume Properties
Accessible surface: 626.632	Positive charged surface: 411.681	Negative charged surface: 214.951	Volume: 328
Hydrophobic surface: 526.115	Hydrophilic surface: 100.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.