MMsINC Database Search


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MMsINC code: MMs01394254

Type: Neutral
Formula: C₁₉H₂₀N₄O₅

SMILES:

Oc1ccccc1N1CCN(CC1)C(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H20N4O5/c24-17-7-2-1-6-16(17)21-8-10-22(11-9-21)18(25)13-20-19(26)14-4-3-5-15(12-14)23(27)28/h1-7,12,24H,8-11,13H2,(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.292 kcal/mol

Physical Properties
Molecular Weight: 384.392 g/mol	logS: -3.89646	SlogP: 1.379	Reactive groups: 0

Topological Properties
Globularity: 0.0472087	Sterimol/B1: 2.48903	Sterimol/B2: 3.28883	Sterimol/B3: 5.42751
Sterimol/B4: 5.84694	Sterimol/L: 21.0444

Surface and Volume Properties
Accessible surface: 641.942	Positive charged surface: 366.441	Negative charged surface: 275.501	Volume: 345.125
Hydrophobic surface: 428.947	Hydrophilic surface: 212.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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.