MMsINC Database Search


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MMsINC code: MMs03398109

Type: Neutral
Formula: C₂₂H₂₉N₃O₃

SMILES:

Oc1c(cc(cc1N=Nc1ccccc1[N+](=O)[O-])C(CC)(C)C)C(CC)(C)C

InChI:

InChI=1/C22H29N3O3/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)18(14-15)24-23-17-11-9-10-12-19(17)25(27)28/h9-14,26H,7-8H2,1-6H3/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.144 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -8.46211	SlogP: 7.091	Reactive groups: 0

Topological Properties
Globularity: 0.0666382	Sterimol/B1: 1.969	Sterimol/B2: 3.52807	Sterimol/B3: 3.90141
Sterimol/B4: 10.8577	Sterimol/L: 15.8047

Surface and Volume Properties
Accessible surface: 657.456	Positive charged surface: 386.525	Negative charged surface: 270.93	Volume: 383.875
Hydrophobic surface: 464.352	Hydrophilic surface: 193.104

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

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Ions/Tautomers related molecules: no related molecules available.