MMsINC Database Search


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MMsINC code: MMs00183661

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(C)c1ccc(OC)cc1-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N2O2/c1-26-18-13-14-20(27-2)19(15-18)23-24-21(16-9-5-3-6-10-16)22(25-23)17-11-7-4-8-12-17/h3-15H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.411 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -7.56588	SlogP: 5.4279	Reactive groups: 0

Topological Properties
Globularity: 0.0337205	Sterimol/B1: 3.04527	Sterimol/B2: 3.2069	Sterimol/B3: 3.86274
Sterimol/B4: 8.07231	Sterimol/L: 15.5871

Surface and Volume Properties
Accessible surface: 630.281	Positive charged surface: 431.8	Negative charged surface: 198.481	Volume: 359
Hydrophobic surface: 601.174	Hydrophilic surface: 29.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.