MMsINC Database Search


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MMsINC code: MMs00713416

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O(CCC)c1ccc(cc1)Cn1c2c(nc1-c1ccccc1)cccc2

InChI:

InChI=1/C23H22N2O/c1-2-16-26-20-14-12-18(13-15-20)17-25-22-11-7-6-10-21(22)24-23(25)19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7259 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -6.73151	SlogP: 5.8068	Reactive groups: 0

Topological Properties
Globularity: 0.107694	Sterimol/B1: 3.32847	Sterimol/B2: 4.56329	Sterimol/B3: 6.40279
Sterimol/B4: 7.29632	Sterimol/L: 15.2753

Surface and Volume Properties
Accessible surface: 619.467	Positive charged surface: 379.686	Negative charged surface: 239.781	Volume: 353.5
Hydrophobic surface: 559.428	Hydrophilic surface: 60.039

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.