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MMsINC code: MMs01696570

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1cc2c3CCCCc3[nH]c2cc1)C

InChI:

InChI=1/C21H26N2O4/c1-13-10-23(11-14(2)27-13)20(24)12-26-21(25)15-7-8-19-17(9-15)16-5-3-4-6-18(16)22-19/h7-9,13-14,22H,3-6,10-12H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.716 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.1578	SlogP: 2.83924	Reactive groups: 0

Topological Properties
Globularity: 0.0151473	Sterimol/B1: 2.70786	Sterimol/B2: 3.25603	Sterimol/B3: 3.43813
Sterimol/B4: 6.73312	Sterimol/L: 20.7783

Surface and Volume Properties
Accessible surface: 669.077	Positive charged surface: 481.637	Negative charged surface: 182.023	Volume: 361
Hydrophobic surface: 515.166	Hydrophilic surface: 153.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.