MMsINC Database Search


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MMsINC code: MMs03333254

Type: Neutral
Formula: C₂₂H₁₉N₄O₃+

SMILES:

Oc1ccc([N+](=O)[O-])cc1C1[n+]2c([nH]c3c2cccc3)-c2c(N1CC)cccc
2

InChI:

InChI=1/C22H18N4O3/c1-2-24-18-9-5-3-7-15(18)21-23-17-8-4-6-10-19(17)25(21)22(24)16-13-14(26(28)29)11-12-20(16)27/h3-13,22,27H,2H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.17 kcal/mol

Physical Properties
Molecular Weight: 387.419 g/mol	logS: -6.84023	SlogP: 4.2185	Reactive groups: 0

Topological Properties
Globularity: 0.505029	Sterimol/B1: 2.41441	Sterimol/B2: 2.63945	Sterimol/B3: 7.3219
Sterimol/B4: 9.04625	Sterimol/L: 13.5315

Surface and Volume Properties
Accessible surface: 589.07	Positive charged surface: 319.681	Negative charged surface: 269.389	Volume: 356
Hydrophobic surface: 425.303	Hydrophilic surface: 163.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.