MMsINC Database Search


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MMsINC code: MMs03473143

Type: Neutral
Formula: C₂₁H₂₃N₃O₅

SMILES:

O1CCOc2c1cc(NC(=O)c1cc([N+](=O)[O-])c(N3CCC(CC3)C)cc1)cc2

InChI:

InChI=1/C21H23N3O5/c1-14-6-8-23(9-7-14)17-4-2-15(12-18(17)24(26)27)21(25)22-16-3-5-19-20(13-16)29-11-10-28-19/h2-5,12-14H,6-11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.683 kcal/mol

Physical Properties
Molecular Weight: 397.431 g/mol	logS: -5.59148	SlogP: 3.8546	Reactive groups: 0

Topological Properties
Globularity: 0.0288836	Sterimol/B1: 3.42019	Sterimol/B2: 3.9584	Sterimol/B3: 3.96369
Sterimol/B4: 5.98338	Sterimol/L: 21.1527

Surface and Volume Properties
Accessible surface: 647.529	Positive charged surface: 431.146	Negative charged surface: 216.383	Volume: 364.875
Hydrophobic surface: 496.283	Hydrophilic surface: 151.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.