MMsINC Database Search


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MMsINC code: MMs00516029

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O1C(Nc2c(cccc2)C1(CC)CC)c1n(ccc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H23N3O3/c1-3-22(4-2)18-8-5-6-9-19(18)23-21(28-22)20-10-7-15-24(20)16-11-13-17(14-12-16)25(26)27/h5-15,21,23H,3-4H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.129 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.25721	SlogP: 5.9487	Reactive groups: 0

Topological Properties
Globularity: 0.28977	Sterimol/B1: 2.23816	Sterimol/B2: 4.69648	Sterimol/B3: 7.37483
Sterimol/B4: 8.00563	Sterimol/L: 14.6489

Surface and Volume Properties
Accessible surface: 610.893	Positive charged surface: 328.905	Negative charged surface: 281.988	Volume: 363.875
Hydrophobic surface: 464.809	Hydrophilic surface: 146.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.