MMsINC Database Search


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MMsINC code: MMs00552535

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

O=C1N(CC=C)C(=O)C2C1C(C=CC2c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO2/c1-2-15-24-22(25)20-18(16-9-5-3-6-10-16)13-14-19(21(20)23(24)26)17-11-7-4-8-12-17/h2-14,18-21H,1,15H2/t18-,19-,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.566 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -4.26498	SlogP: 3.911	Reactive groups: 0

Topological Properties
Globularity: 0.186485	Sterimol/B1: 2.097	Sterimol/B2: 3.72531	Sterimol/B3: 3.98295
Sterimol/B4: 9.31486	Sterimol/L: 14.3961

Surface and Volume Properties
Accessible surface: 564.233	Positive charged surface: 345.591	Negative charged surface: 218.642	Volume: 341.5
Hydrophobic surface: 461.082	Hydrophilic surface: 103.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.