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MMsINC code: MMs01371711

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)c1cc(n(CCC(C)C)c1C)C

InChI:

InChI=1/C22H25N3O4/c1-13(2)9-10-24-14(3)11-18(15(24)4)19(26)12-25-21(27)17-8-6-5-7-16(17)20(23-25)22(28)29/h5-8,11,13H,9-10,12H2,1-4H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.351 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -4.70398	SlogP: 3.54484	Reactive groups: 0

Topological Properties
Globularity: 0.0678875	Sterimol/B1: 2.24155	Sterimol/B2: 2.9441	Sterimol/B3: 6.10094
Sterimol/B4: 7.07866	Sterimol/L: 19.5648

Surface and Volume Properties
Accessible surface: 678.113	Positive charged surface: 419.308	Negative charged surface: 258.805	Volume: 381.375
Hydrophobic surface: 468.058	Hydrophilic surface: 210.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01371712
ENAMINE-ZINC03323641