MMsINC Database Search


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MMsINC code: MMs00590118

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

O=C(C)c1cc(NC(=O)c2ccccc2CCc2ccccc2)ccc1

InChI:

InChI=1/C23H21NO2/c1-17(25)20-11-7-12-21(16-20)24-23(26)22-13-6-5-10-19(22)15-14-18-8-3-2-4-9-18/h2-13,16H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.4 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -6.15844	SlogP: 4.92664	Reactive groups: 0

Topological Properties
Globularity: 0.0820519	Sterimol/B1: 2.71254	Sterimol/B2: 4.94489	Sterimol/B3: 5.74606
Sterimol/B4: 8.50729	Sterimol/L: 14.0726

Surface and Volume Properties
Accessible surface: 610.201	Positive charged surface: 343.365	Negative charged surface: 266.836	Volume: 350.25
Hydrophobic surface: 557.065	Hydrophilic surface: 53.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.