MMsINC Database Search


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MMsINC code: MMs02726969

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

Oc1cc(NC(=O)C(C)c2cc(ccc2)C(=O)c2ccccc2)ccc1C

InChI:

InChI=1/C23H21NO3/c1-15-11-12-20(14-21(15)25)24-23(27)16(2)18-9-6-10-19(13-18)22(26)17-7-4-3-5-8-17/h3-14,16,25H,1-2H3,(H,24,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.827 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.48944	SlogP: 4.67382	Reactive groups: 0

Topological Properties
Globularity: 0.0517692	Sterimol/B1: 2.99717	Sterimol/B2: 3.80604	Sterimol/B3: 4.72501
Sterimol/B4: 6.96832	Sterimol/L: 20.0064

Surface and Volume Properties
Accessible surface: 644.182	Positive charged surface: 375.068	Negative charged surface: 269.114	Volume: 355.125
Hydrophobic surface: 516.051	Hydrophilic surface: 128.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.