MMsINC Database Search


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MMsINC code: MMs02758655

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C1N(CNc2c1cccc2)CC(O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18N2O2/c23-19(16-10-5-7-14-6-1-2-8-15(14)16)12-22-13-21-18-11-4-3-9-17(18)20(22)24/h1-11,19,21,23H,12-13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1302 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.51906	SlogP: 3.4941	Reactive groups: 0

Topological Properties
Globularity: 0.0198692	Sterimol/B1: 2.77043	Sterimol/B2: 2.89558	Sterimol/B3: 2.9044
Sterimol/B4: 7.17441	Sterimol/L: 16.7882

Surface and Volume Properties
Accessible surface: 548.252	Positive charged surface: 315.916	Negative charged surface: 222.396	Volume: 309.875
Hydrophobic surface: 462.664	Hydrophilic surface: 85.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.