MMsINC Database Search


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MMsINC code: MMs00996995

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c(nc1-c1ccccc1)-c1ccc(O)cc1

InChI:

InChI=1/C23H20N2O3/c1-27-19-13-10-17(14-20(19)28-2)22-21(15-6-4-3-5-7-15)24-23(25-22)16-8-11-18(26)12-9-16/h3-14,26H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.805 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.20393	SlogP: 5.1335	Reactive groups: 0

Topological Properties
Globularity: 0.0695777	Sterimol/B1: 2.50875	Sterimol/B2: 5.14392	Sterimol/B3: 5.29333
Sterimol/B4: 8.45089	Sterimol/L: 18.0341

Surface and Volume Properties
Accessible surface: 649.389	Positive charged surface: 441.141	Negative charged surface: 208.248	Volume: 362
Hydrophobic surface: 561.884	Hydrophilic surface: 87.505

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.