MMsINC Database Search


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MMsINC code: MMs01537397

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)c1ccccc1NCCCC

InChI:

InChI=1/C21H26N2O4/c1-3-4-13-22-19-8-6-5-7-18(19)21(25)27-15-20(24)23-14-16-9-11-17(26-2)12-10-16/h5-12,22H,3-4,13-15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4027 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.59812	SlogP: 3.6468	Reactive groups: 0

Topological Properties
Globularity: 0.0223746	Sterimol/B1: 1.969	Sterimol/B2: 3.54323	Sterimol/B3: 3.8877
Sterimol/B4: 10.9522	Sterimol/L: 20.8662

Surface and Volume Properties
Accessible surface: 717.695	Positive charged surface: 502.776	Negative charged surface: 214.919	Volume: 371.625
Hydrophobic surface: 588.74	Hydrophilic surface: 128.955

Pharmacophoric Properties
Hydrogen bond donors: 2	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.