MMsINC Database Search


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MMsINC code: MMs01725035

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O(CC1=NCCCN1C)C(=O)C(O)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2817 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -4.2504	SlogP: 3.0432	Reactive groups: 0

Topological Properties
Globularity: 0.122963	Sterimol/B1: 2.42913	Sterimol/B2: 3.8636	Sterimol/B3: 6.15587
Sterimol/B4: 8.41409	Sterimol/L: 15.6374

Surface and Volume Properties
Accessible surface: 623.421	Positive charged surface: 483.924	Negative charged surface: 139.496	Volume: 348.375
Hydrophobic surface: 564.957	Hydrophilic surface: 58.464

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.