MMsINC Database Search


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MMsINC code: MMs00720921

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C22H19N3O3/c1-2-24-20-10-6-4-8-17(20)18-14-16(11-12-21(18)24)23-22(26)13-15-7-3-5-9-19(15)25(27)28/h3-12,14H,2,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.686 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.56437	SlogP: 5.17017	Reactive groups: 0

Topological Properties
Globularity: 0.0585504	Sterimol/B1: 3.31707	Sterimol/B2: 3.61637	Sterimol/B3: 5.16945
Sterimol/B4: 7.65381	Sterimol/L: 16.719

Surface and Volume Properties
Accessible surface: 627.604	Positive charged surface: 334.823	Negative charged surface: 280.799	Volume: 353.25
Hydrophobic surface: 511.16	Hydrophilic surface: 116.444

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.