MMsINC Database Search


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MMsINC code: MMs00420127

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O=C(N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C)c1ccccc1C

InChI:

InChI=1/C22H20N2O3/c1-16-7-11-19(12-8-16)23(22(25)21-6-4-3-5-17(21)2)15-18-9-13-20(14-10-18)24(26)27/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.308 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -6.75485	SlogP: 5.32504	Reactive groups: 0

Topological Properties
Globularity: 0.171177	Sterimol/B1: 3.91503	Sterimol/B2: 3.95765	Sterimol/B3: 4.58334
Sterimol/B4: 7.89305	Sterimol/L: 14.9939

Surface and Volume Properties
Accessible surface: 586.257	Positive charged surface: 297.782	Negative charged surface: 288.474	Volume: 344.75
Hydrophobic surface: 480.229	Hydrophilic surface: 106.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.