MMsINC Database Search


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MMsINC code: MMs01077348

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

Oc1ccc(\N=C\c2cc(n(-c3c(cccc3C)CC)c2C)C)cc1

InChI:

InChI=1/C22H24N2O/c1-5-18-8-6-7-15(2)22(18)24-16(3)13-19(17(24)4)14-23-20-9-11-21(25)12-10-20/h6-14,25H,5H2,1-4H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3971 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.5717	SlogP: 5.42113	Reactive groups: 0

Topological Properties
Globularity: 0.1507	Sterimol/B1: 2.32776	Sterimol/B2: 2.48185	Sterimol/B3: 6.32869
Sterimol/B4: 7.10689	Sterimol/L: 17.3579

Surface and Volume Properties
Accessible surface: 606.951	Positive charged surface: 378.816	Negative charged surface: 228.135	Volume: 352.5
Hydrophobic surface: 524.708	Hydrophilic surface: 82.243

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.