MMsINC Database Search


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MMsINC code: MMs00746174

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C22H19N3O3/c1-3-24-20-7-5-4-6-17(20)18-13-16(9-11-21(18)24)23-22(26)15-8-10-19(25(27)28)14(2)12-15/h4-13H,3H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.945 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.66337	SlogP: 5.54972	Reactive groups: 0

Topological Properties
Globularity: 0.0182976	Sterimol/B1: 2.17881	Sterimol/B2: 2.63844	Sterimol/B3: 3.51948
Sterimol/B4: 8.08055	Sterimol/L: 18.3272

Surface and Volume Properties
Accessible surface: 635.454	Positive charged surface: 319.76	Negative charged surface: 302.935	Volume: 352.125
Hydrophobic surface: 501.214	Hydrophilic surface: 134.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.