MMsINC Database Search


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MMsINC code: MMs02921530

Type: Neutral
Formula: C₂₀H₂₁N₃O₆

SMILES:

O(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(cc1)CCC(=O)NC1C
CCC1

InChI:

InChI=1/C20H21N3O6/c24-20(21-15-3-1-2-4-15)10-7-14-5-8-18(9-6-14)29-19-12-16(22(25)26)11-17(13-19)23(27)28/h5-6,8-9,11-13,15H,1-4,7,10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9659 kcal/mol

Physical Properties
Molecular Weight: 399.403 g/mol	logS: -5.79349	SlogP: 4.28667	Reactive groups: 0

Topological Properties
Globularity: 0.0442319	Sterimol/B1: 3.49557	Sterimol/B2: 3.61651	Sterimol/B3: 4.76454
Sterimol/B4: 6.32402	Sterimol/L: 20.1751

Surface and Volume Properties
Accessible surface: 679.684	Positive charged surface: 360.026	Negative charged surface: 319.657	Volume: 357.625
Hydrophobic surface: 475.244	Hydrophilic surface: 204.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.