MMsINC Database Search


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MMsINC code: MMs03160087

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(CC(O)CNC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H26N2O5/c1-14-18(6-5-7-19(14)23(26)27)20(25)22-12-16(24)13-28-17-10-8-15(9-11-17)21(2,3)4/h5-11,16,24H,12-13H2,1-4H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.825 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -6.14347	SlogP: 3.37042	Reactive groups: 0

Topological Properties
Globularity: 0.0176582	Sterimol/B1: 1.969	Sterimol/B2: 3.51313	Sterimol/B3: 3.68628
Sterimol/B4: 6.8141	Sterimol/L: 22.3601

Surface and Volume Properties
Accessible surface: 678.132	Positive charged surface: 399.789	Negative charged surface: 278.343	Volume: 372.25
Hydrophobic surface: 477.178	Hydrophilic surface: 200.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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.