MMsINC Database Search


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MMsINC code: MMs00192852

Type: Neutral
Formula: C₂₀H₂₃N₃O₆

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C20H23N3O6/c1-27-17-7-5-4-6-15(17)21-8-10-22(11-9-21)20(24)14-12-18(28-2)19(29-3)13-16(14)23(25)26/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.462 kcal/mol

Physical Properties
Molecular Weight: 401.419 g/mol	logS: -4.23698	SlogP: 2.583	Reactive groups: 0

Topological Properties
Globularity: 0.109722	Sterimol/B1: 3.53822	Sterimol/B2: 3.60428	Sterimol/B3: 5.16354
Sterimol/B4: 7.91142	Sterimol/L: 17.0484

Surface and Volume Properties
Accessible surface: 653.168	Positive charged surface: 472.19	Negative charged surface: 180.978	Volume: 363.875
Hydrophobic surface: 530.769	Hydrophilic surface: 122.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.