MMsINC Database Search


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MMsINC code: MMs00830511

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O1c2c(N(C(=O)c3ccc(cc3)C)C(=O)C1c1ccccc1)cccc2

InChI:

InChI=1/C22H17NO3/c1-15-11-13-17(14-12-15)21(24)23-18-9-5-6-10-19(18)26-20(22(23)25)16-7-3-2-4-8-16/h2-14,20H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.812 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -6.07723	SlogP: 4.39762	Reactive groups: 0

Topological Properties
Globularity: 0.16152	Sterimol/B1: 3.40229	Sterimol/B2: 4.58151	Sterimol/B3: 5.51737
Sterimol/B4: 6.1102	Sterimol/L: 14.7938

Surface and Volume Properties
Accessible surface: 565.574	Positive charged surface: 318.477	Negative charged surface: 247.097	Volume: 324.25
Hydrophobic surface: 511.533	Hydrophilic surface: 54.041

Pharmacophoric Properties
Hydrogen bond donors: 0	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.