MMsINC Database Search


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MMsINC code: MMs00604683

Type: Tautomer
Formula: C₂₁H₁₇NO₂

SMILES:

Oc1ccc(N\C=C/C(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C21H17NO2/c23-20-12-10-19(11-13-20)22-15-14-21(24)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15,22-23H/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.2 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.61759	SlogP: 4.8677	Reactive groups: 1

Topological Properties
Globularity: 0.00186805	Sterimol/B1: 2.36521	Sterimol/B2: 2.37615	Sterimol/B3: 3.60937
Sterimol/B4: 3.72711	Sterimol/L: 21.0931

Surface and Volume Properties
Accessible surface: 585.442	Positive charged surface: 287.784	Negative charged surface: 286.669	Volume: 313.75
Hydrophobic surface: 501.337	Hydrophilic surface: 84.105

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

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Parent related molecule:

MMs00604682
CHEMBRIDGE-ZINC00304312