MMsINC Database Search


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MMsINC code: MMs00623828

Type: Tautomer
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1cc(ccc1N\C=C/C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C17H17NO2/c1-12-3-6-14(7-4-12)16(19)9-10-18-15-8-5-13(2)11-17(15)20/h3-11,18,20H,1-2H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.308 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.13905	SlogP: 3.81754	Reactive groups: 1

Topological Properties
Globularity: 0.00540607	Sterimol/B1: 2.37735	Sterimol/B2: 2.52037	Sterimol/B3: 3.73613
Sterimol/B4: 4.00481	Sterimol/L: 18.0905

Surface and Volume Properties
Accessible surface: 532.015	Positive charged surface: 298.398	Negative charged surface: 233.617	Volume: 272.375
Hydrophobic surface: 458.785	Hydrophilic surface: 73.23

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

search links for this molecule:

Parent related molecule:

MMs00623827
CHEMBRIDGE-ZINC00463475