MMsINC Database Search


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MMsINC code: MMs01927253

Type: Neutral
Formula: C₂₃H₁₉NO₃

SMILES:

O\1c2c(ccc(OCc3cc(ccc3C)C)c2)C(=O)/C/1=C\c1ccncc1

InChI:

InChI=1/C23H19NO3/c1-15-3-4-16(2)18(11-15)14-26-19-5-6-20-21(13-19)27-22(23(20)25)12-17-7-9-24-10-8-17/h3-13H,14H2,1-2H3/b22-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.001 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -6.05647	SlogP: 5.16004	Reactive groups: 1

Topological Properties
Globularity: 0.00446565	Sterimol/B1: 1.969	Sterimol/B2: 2.52	Sterimol/B3: 2.64334
Sterimol/B4: 8.98006	Sterimol/L: 19.4064

Surface and Volume Properties
Accessible surface: 643.338	Positive charged surface: 392.969	Negative charged surface: 250.369	Volume: 352.125
Hydrophobic surface: 580.108	Hydrophilic surface: 63.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.