MMsINC Database Search


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MMsINC code: MMs01432900

Type: Neutral
Formula: C₂₄H₂₀N₂O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C24H20N2O/c27-24(26-23-14-6-13-22-21(23)12-7-17-25-22)20-11-5-4-10-19(20)16-15-18-8-2-1-3-9-18/h1-14,17H,15-16H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.721 kcal/mol

Physical Properties
Molecular Weight: 352.437 g/mol	logS: -6.43471	SlogP: 5.27224	Reactive groups: 0

Topological Properties
Globularity: 0.0671231	Sterimol/B1: 2.40534	Sterimol/B2: 3.11458	Sterimol/B3: 4.08419
Sterimol/B4: 10.4263	Sterimol/L: 16.5524

Surface and Volume Properties
Accessible surface: 620.164	Positive charged surface: 351.339	Negative charged surface: 263.617	Volume: 353
Hydrophobic surface: 588.833	Hydrophilic surface: 31.331

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.