MMsINC Database Search


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MMsINC code: MMs01024982

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C)c1cc2n(C)c(C(O)=O)c(c2cc1)CNCCC=1CCCCC=1

InChI:

InChI=1/C20H26N2O3/c1-22-18-12-15(25-2)8-9-16(18)17(19(22)20(23)24)13-21-11-10-14-6-4-3-5-7-14/h6,8-9,12,21H,3-5,7,10-11,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0933 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -3.44934	SlogP: 4.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0297577	Sterimol/B1: 2.59966	Sterimol/B2: 3.67996	Sterimol/B3: 3.68575
Sterimol/B4: 8.60181	Sterimol/L: 17.9384

Surface and Volume Properties
Accessible surface: 636.629	Positive charged surface: 482.25	Negative charged surface: 149.628	Volume: 346.5
Hydrophobic surface: 512.299	Hydrophilic surface: 124.33

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.