MMsINC Database Search


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MMsINC code: MMs00101947

Type: Tautomer
Formula: C₂₀H₁₉NO₃

SMILES:

O=C1/C(=C(/O)\C)/C(N(CCc2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C20H19NO3/c1-14(22)17-18(16-10-6-3-7-11-16)21(20(24)19(17)23)13-12-15-8-4-2-5-9-15/h2-11,18,22H,12-13H2,1H3/b17-14-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4698 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -3.93143	SlogP: 3.30917	Reactive groups: 1

Topological Properties
Globularity: 0.102354	Sterimol/B1: 2.36847	Sterimol/B2: 5.13643	Sterimol/B3: 5.27233
Sterimol/B4: 5.70085	Sterimol/L: 15.4964

Surface and Volume Properties
Accessible surface: 537.452	Positive charged surface: 300.94	Negative charged surface: 236.512	Volume: 312.875
Hydrophobic surface: 415.809	Hydrophilic surface: 121.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00101944
ASINEX-ZINC00261546