MMsINC Database Search


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MMsINC code: MMs01775189

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)CCCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H22N2O/c1-2-3-4-13-22-24-21-12-8-7-11-20(21)23(26)25(22)19-15-14-17-9-5-6-10-18(17)16-19/h5-12,14-16H,2-4,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3324 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -7.54199	SlogP: 6.1105	Reactive groups: 0

Topological Properties
Globularity: 0.10288	Sterimol/B1: 2.09883	Sterimol/B2: 3.95581	Sterimol/B3: 4.42571
Sterimol/B4: 12.9151	Sterimol/L: 15.5424

Surface and Volume Properties
Accessible surface: 636.371	Positive charged surface: 395.606	Negative charged surface: 229.942	Volume: 349.5
Hydrophobic surface: 575.037	Hydrophilic surface: 61.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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.