MMsINC Database Search


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MMsINC code: MMs01107934

Type: Neutral
Formula: C₁₉H₂₀N₄O₆

SMILES:

O(C)c1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)c2cc([N+](=O)[O-])c(c
c2)C)cc1

InChI:

InChI=1/C19H20N4O6/c1-13-3-4-14(11-17(13)22(25)26)19(24)21-9-7-20(8-10-21)16-6-5-15(29-2)12-18(16)23(27)28/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.044 kcal/mol

Physical Properties
Molecular Weight: 400.391 g/mol	logS: -5.08692	SlogP: 2.78242	Reactive groups: 0

Topological Properties
Globularity: 0.0991989	Sterimol/B1: 2.53301	Sterimol/B2: 3.60604	Sterimol/B3: 5.94763
Sterimol/B4: 6.14478	Sterimol/L: 17.8518

Surface and Volume Properties
Accessible surface: 624.67	Positive charged surface: 356.75	Negative charged surface: 267.92	Volume: 350.25
Hydrophobic surface: 434.184	Hydrophilic surface: 190.486

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.