MMsINC Database Search


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MMsINC code: MMs00357332

Type: Ionized
Formula: C₂₀H₂₂N₃O₂-

SMILES:

O=C([O-])CN1c2c(N(Cc3ccc(cc3)C(C)(C)C)C1=N)cccc2

InChI:

InChI=1/C20H23N3O2/c1-20(2,3)15-10-8-14(9-11-15)12-22-16-6-4-5-7-17(16)23(19(22)21)13-18(24)25/h4-11,21H,12-13H2,1-3H3,(H,24,25)/p-1/b21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8451 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -5.6391	SlogP: 2.76177	Reactive groups: 0

Topological Properties
Globularity: 0.120861	Sterimol/B1: 3.16565	Sterimol/B2: 3.52572	Sterimol/B3: 4.82965
Sterimol/B4: 7.08574	Sterimol/L: 16.5063

Surface and Volume Properties
Accessible surface: 592.693	Positive charged surface: 353.215	Negative charged surface: 239.478	Volume: 338.25
Hydrophobic surface: 414.188	Hydrophilic surface: 178.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00357331
ASINEX-ZINC04639096