MMsINC Database Search


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MMsINC code: MMs01704973

Type: Neutral
Formula: C₂₂H₂₃N₃O₅

SMILES:

O(C(=O)c1cc2nc(C)c(nc2cc1)C)C(C(=O)c1[nH]c(C)c(C(OC)=O)c1C)C

InChI:

InChI=1/C22H23N3O5/c1-10-18(22(28)29-6)13(4)25-19(10)20(26)14(5)30-21(27)15-7-8-16-17(9-15)24-12(3)11(2)23-16/h7-9,14,25H,1-6H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.332 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -3.57078	SlogP: 3.40638	Reactive groups: 0

Topological Properties
Globularity: 0.0258262	Sterimol/B1: 1.969	Sterimol/B2: 3.53044	Sterimol/B3: 4.61893
Sterimol/B4: 7.16127	Sterimol/L: 22.3672

Surface and Volume Properties
Accessible surface: 724.78	Positive charged surface: 451.483	Negative charged surface: 273.297	Volume: 384.75
Hydrophobic surface: 555.68	Hydrophilic surface: 169.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.