MMsINC Database Search


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MMsINC code: MMs02402114

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C(OCCN(CC)CC)=O)cc1

InChI:

InChI=1/C19H23N3O3/c1-3-22(4-2)13-14-25-19(24)15-5-7-16(8-6-15)20-21-17-9-11-18(23)12-10-17/h5-12,23H,3-4,13-14H2,1-2H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.067 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.84977	SlogP: 4.3062	Reactive groups: 0

Topological Properties
Globularity: 0.0215785	Sterimol/B1: 2.693	Sterimol/B2: 4.21347	Sterimol/B3: 5.2543
Sterimol/B4: 5.57318	Sterimol/L: 20.461

Surface and Volume Properties
Accessible surface: 650.808	Positive charged surface: 419.745	Negative charged surface: 231.063	Volume: 341.875
Hydrophobic surface: 523.1	Hydrophilic surface: 127.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02402115
NCID-ZINC04769351