MMsINC Database Search


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MMsINC code: MMs02553581

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O(C)c1cc(\N=C\C2=C3N(CCC2)c2c(cccc2)C3(C)C)ccc1

InChI:

InChI=1/C22H24N2O/c1-22(2)19-11-4-5-12-20(19)24-13-7-8-16(21(22)24)15-23-17-9-6-10-18(14-17)25-3/h4-6,9-12,14-15H,7-8,13H2,1-3H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9226 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.71475	SlogP: 5.2432	Reactive groups: 0

Topological Properties
Globularity: 0.053364	Sterimol/B1: 2.39115	Sterimol/B2: 3.10193	Sterimol/B3: 4.84599
Sterimol/B4: 7.33148	Sterimol/L: 18.5364

Surface and Volume Properties
Accessible surface: 609.034	Positive charged surface: 415.568	Negative charged surface: 193.466	Volume: 341.75
Hydrophobic surface: 549.635	Hydrophilic surface: 59.399

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.