MMsINC Database Search


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MMsINC code: MMs01941443

Type: Neutral
Formula: C₁₉H₂₂N₄O₄

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)C(C)(C)C)-c1cc([N+](=O)[O-])c(cc1)
C)C

InChI:

InChI=1/C19H22N4O4/c1-11-7-8-12(9-13(11)23(26)27)16-15-14(10-22(16)19(2,3)4)20(5)18(25)21(6)17(15)24/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.32 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -4.39066	SlogP: 4.08002	Reactive groups: 0

Topological Properties
Globularity: 0.135479	Sterimol/B1: 3.4871	Sterimol/B2: 4.17402	Sterimol/B3: 5.39141
Sterimol/B4: 7.51804	Sterimol/L: 14.5271

Surface and Volume Properties
Accessible surface: 587.483	Positive charged surface: 379.33	Negative charged surface: 208.153	Volume: 342.375
Hydrophobic surface: 403.528	Hydrophilic surface: 183.955

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.