MMsINC Database Search


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MMsINC code: MMs01435988

Type: Neutral
Formula: C₂₀H₂₁N₃O₇

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)Nc1cccc([N+](=O)[O-])c1C)=O

InChI:

InChI=1/C20H21N3O7/c1-3-29-17-10-5-4-7-14(17)20(26)21-11-19(25)30-12-18(24)22-15-8-6-9-16(13(15)2)23(27)28/h4-10H,3,11-12H2,1-2H3,(H,21,26)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.799 kcal/mol

Physical Properties
Molecular Weight: 415.402 g/mol	logS: -5.2639	SlogP: 2.21362	Reactive groups: 1

Topological Properties
Globularity: 0.00890305	Sterimol/B1: 1.969	Sterimol/B2: 2.47766	Sterimol/B3: 3.30211
Sterimol/B4: 8.63337	Sterimol/L: 22.3823

Surface and Volume Properties
Accessible surface: 715.724	Positive charged surface: 414.936	Negative charged surface: 300.788	Volume: 370.5
Hydrophobic surface: 495.196	Hydrophilic surface: 220.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.