MMsINC Database Search


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MMsINC code: MMs02688281

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(NC1CCCC1)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C22H22N2O/c1-15-20(22(25)23-17-11-5-6-12-17)18-13-7-8-14-19(18)24-21(15)16-9-3-2-4-10-16/h2-4,7-10,13-14,17H,5-6,11-12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.868 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.63112	SlogP: 4.88262	Reactive groups: 0

Topological Properties
Globularity: 0.0576157	Sterimol/B1: 3.1513	Sterimol/B2: 3.85513	Sterimol/B3: 4.09497
Sterimol/B4: 8.85939	Sterimol/L: 15.8829

Surface and Volume Properties
Accessible surface: 590.295	Positive charged surface: 360.18	Negative charged surface: 223.646	Volume: 338.25
Hydrophobic surface: 541.73	Hydrophilic surface: 48.565

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.