MMsINC Database Search


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MMsINC code: MMs00179346

Type: Neutral
Formula: C₂₂H₁₈N₄O₄

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)ccc
c2

InChI:

InChI=1/C22H18N4O4/c1-2-30-20-12-9-15(13-19(20)26(28)29)22(27)23-16-10-7-14(8-11-16)21-24-17-5-3-4-6-18(17)25-21/h3-13H,2H2,1H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.151 kcal/mol

Physical Properties
Molecular Weight: 402.41 g/mol	logS: -7.62805	SlogP: 4.7891	Reactive groups: 0

Topological Properties
Globularity: 0.00852918	Sterimol/B1: 2.43118	Sterimol/B2: 3.06521	Sterimol/B3: 3.2671
Sterimol/B4: 6.44842	Sterimol/L: 22.9618

Surface and Volume Properties
Accessible surface: 688.097	Positive charged surface: 370.404	Negative charged surface: 317.693	Volume: 366.25
Hydrophobic surface: 515.396	Hydrophilic surface: 172.701

Pharmacophoric Properties
Hydrogen bond donors: 3	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.