MMsINC Database Search


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MMsINC code: MMs01831863

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)C)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H18N2O2/c1-24-14-19(17-10-4-5-11-20(17)24)18-13-22(26)25(23(18)27)21-12-6-8-15-7-2-3-9-16(15)21/h2-12,14,18H,13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8637 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -5.66477	SlogP: 4.7378	Reactive groups: 0

Topological Properties
Globularity: 0.0648907	Sterimol/B1: 2.40446	Sterimol/B2: 3.26237	Sterimol/B3: 4.48073
Sterimol/B4: 7.5758	Sterimol/L: 16.7547

Surface and Volume Properties
Accessible surface: 601.76	Positive charged surface: 324.449	Negative charged surface: 263.581	Volume: 346
Hydrophobic surface: 529.868	Hydrophilic surface: 71.892

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.