MMsINC Database Search


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MMsINC code: MMs01791425

Type: Neutral
Formula: C₂₃H₁₉NO₃

SMILES:

O1c2c3CN(COc3ccc2-c2c(cccc2)C1=O)c1ccc(cc1)CC

InChI:

InChI=1/C23H19NO3/c1-2-15-7-9-16(10-8-15)24-13-20-21(26-14-24)12-11-18-17-5-3-4-6-19(17)23(25)27-22(18)20/h3-12H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.623 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -7.28073	SlogP: 5.07147	Reactive groups: 0

Topological Properties
Globularity: 0.0174495	Sterimol/B1: 2.18806	Sterimol/B2: 3.8231	Sterimol/B3: 3.84605
Sterimol/B4: 6.44557	Sterimol/L: 19.0768

Surface and Volume Properties
Accessible surface: 602.946	Positive charged surface: 345.669	Negative charged surface: 247.369	Volume: 342
Hydrophobic surface: 499.253	Hydrophilic surface: 103.693

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.