MMsINC Database Search


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MMsINC code: MMs02636374

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1cc(NCc3ccc(OCC)cc3)ccc1)cccc2

InChI:

InChI=1/C22H20N2O2/c1-2-25-19-12-10-16(11-13-19)15-23-18-7-5-6-17(14-18)22-24-20-8-3-4-9-21(20)26-22/h3-14,23H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9485 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.6425	SlogP: 5.772	Reactive groups: 0

Topological Properties
Globularity: 0.0245009	Sterimol/B1: 3.16051	Sterimol/B2: 3.23781	Sterimol/B3: 4.29832
Sterimol/B4: 8.21272	Sterimol/L: 21.2971

Surface and Volume Properties
Accessible surface: 655.047	Positive charged surface: 404.789	Negative charged surface: 250.258	Volume: 344.5
Hydrophobic surface: 567.628	Hydrophilic surface: 87.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.