MMsINC Database Search


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MMsINC code: MMs01556884

Type: Neutral
Formula: C₂₁H₂₃N₃O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(N2CCCC2)cc1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H23N3O5/c1-15-4-6-16(7-5-15)13-22-20(25)14-29-21(26)17-8-9-18(19(12-17)24(27)28)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.424 kcal/mol

Physical Properties
Molecular Weight: 397.431 g/mol	logS: -5.45102	SlogP: 3.24302	Reactive groups: 0

Topological Properties
Globularity: 0.0253838	Sterimol/B1: 3.61315	Sterimol/B2: 3.62737	Sterimol/B3: 4.55544
Sterimol/B4: 5.55959	Sterimol/L: 22.4607

Surface and Volume Properties
Accessible surface: 704.774	Positive charged surface: 433.828	Negative charged surface: 270.946	Volume: 372.5
Hydrophobic surface: 524.244	Hydrophilic surface: 180.53

Pharmacophoric Properties
Hydrogen bond donors: 1	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.