MMsINC Database Search


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MMsINC code: MMs01371712

Type: Ionized
Formula: C₂₂H₂₄N₃O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.364 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -4.96443	SlogP: 2.21014	Reactive groups: 0

Topological Properties
Globularity: 0.0531716	Sterimol/B1: 2.18207	Sterimol/B2: 2.27424	Sterimol/B3: 5.83606
Sterimol/B4: 7.55884	Sterimol/L: 19.6549

Surface and Volume Properties
Accessible surface: 682.36	Positive charged surface: 394.94	Negative charged surface: 287.419	Volume: 383.625
Hydrophobic surface: 475.231	Hydrophilic surface: 207.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01371711
ENAMINE-ZINC03323641