MMsINC Database Search


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MMsINC code: MMs01725086

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5165 kcal/mol

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

Topological Properties
Globularity: 0.112503	Sterimol/B1: 2.14553	Sterimol/B2: 4.05441	Sterimol/B3: 6.15952
Sterimol/B4: 8.18773	Sterimol/L: 15.6697

Surface and Volume Properties
Accessible surface: 619.524	Positive charged surface: 475.386	Negative charged surface: 144.138	Volume: 346.875
Hydrophobic surface: 558.503	Hydrophilic surface: 61.021

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.