MMsINC Database Search


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MMsINC code: MMs02198405

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O=C(Nc1c(cccc1C)C)C(N(C)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C23H23N3O3/c1-16-8-7-9-17(2)21(16)24-23(27)22(25(3)19-10-5-4-6-11-19)18-12-14-20(15-13-18)26(28)29/h4-15,22H,1-3H3,(H,24,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.421 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -6.18779	SlogP: 5.12334	Reactive groups: 0

Topological Properties
Globularity: 0.18023	Sterimol/B1: 2.51069	Sterimol/B2: 3.79898	Sterimol/B3: 4.62758
Sterimol/B4: 11.5439	Sterimol/L: 15.1927

Surface and Volume Properties
Accessible surface: 639.788	Positive charged surface: 339.818	Negative charged surface: 299.971	Volume: 377.875
Hydrophobic surface: 540.85	Hydrophilic surface: 98.938

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.