MMsINC Database Search


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MMsINC code: MMs03264100

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

OC(CC1CCN(CC1)C(=O)C)Cc1c2c(ncc1)cccc2

InChI:

InChI=1/C19H24N2O2/c1-14(22)21-10-7-15(8-11-21)12-17(23)13-16-6-9-20-19-5-3-2-4-18(16)19/h2-6,9,15,17,23H,7-8,10-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3309 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -2.71033	SlogP: 2.78677	Reactive groups: 0

Topological Properties
Globularity: 0.0679854	Sterimol/B1: 3.59747	Sterimol/B2: 3.84974	Sterimol/B3: 4.73204
Sterimol/B4: 5.26354	Sterimol/L: 17.481

Surface and Volume Properties
Accessible surface: 571.546	Positive charged surface: 391.687	Negative charged surface: 175.996	Volume: 318.375
Hydrophobic surface: 487.536	Hydrophilic surface: 84.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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.