MMsINC Database Search


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MMsINC code: MMs00279317

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(CCNC(=O)Cn1cc(c2c1cccc2)C(=O)C1CCCCC1)C

InChI:

InChI=1/C20H26N2O3/c1-25-12-11-21-19(23)14-22-13-17(16-9-5-6-10-18(16)22)20(24)15-7-3-2-4-8-15/h5-6,9-10,13,15H,2-4,7-8,11-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1026 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.04343	SlogP: 3.4333	Reactive groups: 0

Topological Properties
Globularity: 0.0489938	Sterimol/B1: 2.78886	Sterimol/B2: 3.52837	Sterimol/B3: 3.8109
Sterimol/B4: 8.73079	Sterimol/L: 18.0263

Surface and Volume Properties
Accessible surface: 645.484	Positive charged surface: 476.261	Negative charged surface: 163.663	Volume: 347.375
Hydrophobic surface: 571.388	Hydrophilic surface: 74.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.