MMsINC Database Search


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MMsINC code: MMs02360988

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(C(=O)C(C(=O)N(c1ccccc1)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H19NO3/c1-26-22(25)20(17-11-5-2-6-12-17)21(24)23(18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.682 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.41694	SlogP: 4.3081	Reactive groups: 0

Topological Properties
Globularity: 0.185571	Sterimol/B1: 2.23124	Sterimol/B2: 2.73593	Sterimol/B3: 6.03453
Sterimol/B4: 9.44479	Sterimol/L: 14.4034

Surface and Volume Properties
Accessible surface: 587.327	Positive charged surface: 350.107	Negative charged surface: 237.22	Volume: 339.375
Hydrophobic surface: 556.214	Hydrophilic surface: 31.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.