MMsINC Database Search


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MMsINC code: MMs01644621

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1OC

InChI:

InChI=1/C20H23N3O5/c1-27-18-9-6-14(12-19(18)28-2)21-20(24)16-13-15(23(25)26)7-8-17(16)22-10-4-3-5-11-22/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.715 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -4.92742	SlogP: 3.8546	Reactive groups: 0

Topological Properties
Globularity: 0.078913	Sterimol/B1: 2.53033	Sterimol/B2: 2.94283	Sterimol/B3: 5.02431
Sterimol/B4: 10.1917	Sterimol/L: 14.6177

Surface and Volume Properties
Accessible surface: 647.519	Positive charged surface: 445.485	Negative charged surface: 202.033	Volume: 357.125
Hydrophobic surface: 515.939	Hydrophilic surface: 131.58

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.