MMsINC Database Search


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MMsINC code: MMs00261202

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

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

InChI:

InChI=1/C23H20N2O/c1-2-26-20-15-13-19(14-16-20)23-24-21(17-9-5-3-6-10-17)22(25-23)18-11-7-4-8-12-18/h3-16H,2H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8399 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -7.84271	SlogP: 5.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0252233	Sterimol/B1: 3.1299	Sterimol/B2: 3.24394	Sterimol/B3: 5.86755
Sterimol/B4: 6.05302	Sterimol/L: 17.9723

Surface and Volume Properties
Accessible surface: 642.853	Positive charged surface: 388.777	Negative charged surface: 254.076	Volume: 351
Hydrophobic surface: 591.532	Hydrophilic surface: 51.321

Pharmacophoric Properties
Hydrogen bond donors: 2	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.