MMsINC Database Search


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MMsINC code: MMs00172331

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C19H21N3O4/c1-14-7-8-15(13-17(14)22(24)25)19(23)21-11-9-20(10-12-21)16-5-3-4-6-18(16)26-2/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.669 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -4.29669	SlogP: 2.87422	Reactive groups: 0

Topological Properties
Globularity: 0.115308	Sterimol/B1: 2.36539	Sterimol/B2: 4.09686	Sterimol/B3: 5.60865
Sterimol/B4: 6.62259	Sterimol/L: 16.7606

Surface and Volume Properties
Accessible surface: 603.81	Positive charged surface: 380.43	Negative charged surface: 223.38	Volume: 330.25
Hydrophobic surface: 482.435	Hydrophilic surface: 121.375

Pharmacophoric Properties
Hydrogen bond donors: 0	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.