MMsINC Database Search


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MMsINC code: MMs03693563

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

o1c(ccc1C)C1N(CCCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccncc1

InChI:

InChI=1/C22H27N3O4/c1-4-24(5-2)13-6-14-25-19(17-8-7-15(3)29-17)18(21(27)22(25)28)20(26)16-9-11-23-12-10-16/h7-12,19,27H,4-6,13-14H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8733 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -3.4235	SlogP: 3.38872	Reactive groups: 1

Topological Properties
Globularity: 0.163007	Sterimol/B1: 4.82011	Sterimol/B2: 5.67416	Sterimol/B3: 6.1977
Sterimol/B4: 7.02459	Sterimol/L: 16.2307

Surface and Volume Properties
Accessible surface: 707.967	Positive charged surface: 482.721	Negative charged surface: 225.246	Volume: 394.75
Hydrophobic surface: 534.972	Hydrophilic surface: 172.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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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