MMsINC Database Search


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MMsINC code: MMs01268944

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)C

InChI:

InChI=1/C21H26N2O5/c1-7-27-21(26)17-12(2)18(22-13(17)3)19(24)14(4)28-20(25)15-8-10-16(11-9-15)23(5)6/h8-11,14,22H,7H2,1-6H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.963 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -3.89942	SlogP: 3.30244	Reactive groups: 0

Topological Properties
Globularity: 0.050134	Sterimol/B1: 2.32233	Sterimol/B2: 2.37401	Sterimol/B3: 5.93236
Sterimol/B4: 7.03009	Sterimol/L: 21.1691

Surface and Volume Properties
Accessible surface: 709.969	Positive charged surface: 473.839	Negative charged surface: 236.13	Volume: 379.25
Hydrophobic surface: 558.636	Hydrophilic surface: 151.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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.