MMsINC Database Search


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MMsINC code: MMs00104572

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=N\c1ccc(cc1)C

InChI:

InChI=1/C21H17NO2/c1-16-7-11-19(12-8-16)22-15-17-9-13-20(14-10-17)24-21(23)18-5-3-2-4-6-18/h2-15H,1H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8197 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.8976	SlogP: 4.96482	Reactive groups: 0

Topological Properties
Globularity: 0.0175315	Sterimol/B1: 2.74633	Sterimol/B2: 3.33383	Sterimol/B3: 3.48829
Sterimol/B4: 4.24434	Sterimol/L: 21.4208

Surface and Volume Properties
Accessible surface: 617.552	Positive charged surface: 350.961	Negative charged surface: 266.591	Volume: 319.875
Hydrophobic surface: 570.294	Hydrophilic surface: 47.258

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.