MMsINC Database Search


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MMsINC code: MMs01907108

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)C)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H18N2O2/c1-24-14-20(18-8-4-5-9-21(18)24)19-13-22(26)25(23(19)27)17-11-10-15-6-2-3-7-16(15)12-17/h2-12,14,19H,13H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9113 kcal/mol

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

Topological Properties
Globularity: 0.0740279	Sterimol/B1: 2.1264	Sterimol/B2: 2.76683	Sterimol/B3: 5.40644
Sterimol/B4: 7.47717	Sterimol/L: 18.1294

Surface and Volume Properties
Accessible surface: 607.082	Positive charged surface: 332.398	Negative charged surface: 260.067	Volume: 342.5
Hydrophobic surface: 530.318	Hydrophilic surface: 76.764

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.