MMsINC Database Search


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MMsINC code: MMs00852460

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H20N2O/c26-23(21-12-10-19(11-13-21)18-6-2-1-3-7-18)24-15-17-25-16-14-20-8-4-5-9-22(20)25/h1-14,16H,15,17H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0745 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -5.93564	SlogP: 5.0047	Reactive groups: 0

Topological Properties
Globularity: 0.0470512	Sterimol/B1: 3.48023	Sterimol/B2: 3.6242	Sterimol/B3: 4.02133
Sterimol/B4: 4.22218	Sterimol/L: 21.0341

Surface and Volume Properties
Accessible surface: 636.561	Positive charged surface: 328.358	Negative charged surface: 290.587	Volume: 348.875
Hydrophobic surface: 577.953	Hydrophilic surface: 58.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.