MMsINC Database Search


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MMsINC code: MMs00071546

Type: Tautomer
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1/C(=C(/O)\C)/C(N(CCN2CCNCC2)C1=O)c1ccccc1

InChI:

InChI=1/C18H23N3O3/c1-13(22)15-16(14-5-3-2-4-6-14)21(18(24)17(15)23)12-11-20-9-7-19-8-10-20/h2-6,16,19,22H,7-12H2,1H3/b15-13-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.804 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -1.91573	SlogP: 0.9717	Reactive groups: 1

Topological Properties
Globularity: 0.134188	Sterimol/B1: 3.06219	Sterimol/B2: 4.8723	Sterimol/B3: 5.10424
Sterimol/B4: 6.05053	Sterimol/L: 15.0863

Surface and Volume Properties
Accessible surface: 541.432	Positive charged surface: 380.615	Negative charged surface: 160.816	Volume: 317.125
Hydrophobic surface: 386.007	Hydrophilic surface: 155.425

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00071543
ASINEX-ZINC00082845