MMsINC Database Search


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MMsINC code: MMs00795256

Type: Neutral
Formula: C₂₀H₂₁N₃O₆

SMILES:

O(c1ccc(cc1)C(=O)N1CCN(CC1)C(OCC)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H21N3O6/c1-2-28-20(25)22-13-11-21(12-14-22)19(24)15-3-7-17(8-4-15)29-18-9-5-16(6-10-18)23(26)27/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.653 kcal/mol

Physical Properties
Molecular Weight: 399.403 g/mol	logS: -4.61741	SlogP: 3.3014	Reactive groups: 0

Topological Properties
Globularity: 0.0528999	Sterimol/B1: 2.17911	Sterimol/B2: 3.45982	Sterimol/B3: 4.17162
Sterimol/B4: 9.89832	Sterimol/L: 17.4886

Surface and Volume Properties
Accessible surface: 671.525	Positive charged surface: 404.549	Negative charged surface: 266.976	Volume: 360.25
Hydrophobic surface: 499.189	Hydrophilic surface: 172.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.