MMsINC Database Search


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MMsINC code: MMs00180296

Type: Neutral
Formula: C₂₀H₂₂N₄O₅

SMILES:

O(C)c1c(OC)c(OC)ccc1CNc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H22N4O5/c1-23-16(13-6-5-7-15(10-13)24(25)26)12-22-20(23)21-11-14-8-9-17(27-2)19(29-4)18(14)28-3/h5-10,12H,11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.258 kcal/mol

Physical Properties
Molecular Weight: 398.419 g/mol	logS: -5.38576	SlogP: 4.2588	Reactive groups: 0

Topological Properties
Globularity: 0.0934335	Sterimol/B1: 3.6587	Sterimol/B2: 4.2146	Sterimol/B3: 5.61838
Sterimol/B4: 6.17406	Sterimol/L: 19.2446

Surface and Volume Properties
Accessible surface: 671.705	Positive charged surface: 476.827	Negative charged surface: 194.878	Volume: 371.5
Hydrophobic surface: 541.098	Hydrophilic surface: 130.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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.