MMsINC Database Search


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MMsINC code: MMs02211550

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

Oc1c(cccc1\C=N/NC(=O)c1ccc(cc1)-c1ccccc1)CC=C

InChI:

InChI=1/C23H20N2O2/c1-2-7-19-10-6-11-21(22(19)26)16-24-25-23(27)20-14-12-18(13-15-20)17-8-4-3-5-9-17/h2-6,8-16,26H,1,7H2,(H,25,27)/b24-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.504 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -6.76074	SlogP: 4.55157	Reactive groups: 0

Topological Properties
Globularity: 0.0155643	Sterimol/B1: 2.49173	Sterimol/B2: 2.9799	Sterimol/B3: 3.73343
Sterimol/B4: 8.2389	Sterimol/L: 19.6999

Surface and Volume Properties
Accessible surface: 640.614	Positive charged surface: 342.434	Negative charged surface: 287.593	Volume: 357.375
Hydrophobic surface: 474.509	Hydrophilic surface: 166.105

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