MMsINC Database Search


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MMsINC code: MMs00749314

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CCCCN1C=Nc2c(cccc2)C1=O)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C22H26N2O2/c1-16(2)18-11-10-17(3)21(14-18)26-13-7-6-12-24-15-23-20-9-5-4-8-19(20)22(24)25/h4-5,8-11,14-16H,6-7,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3129 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.89483	SlogP: 5.09322	Reactive groups: 0

Topological Properties
Globularity: 0.0513833	Sterimol/B1: 1.969	Sterimol/B2: 3.69939	Sterimol/B3: 4.33518
Sterimol/B4: 8.91634	Sterimol/L: 18.5874

Surface and Volume Properties
Accessible surface: 673.054	Positive charged surface: 453.531	Negative charged surface: 219.523	Volume: 364.125
Hydrophobic surface: 567.227	Hydrophilic surface: 105.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.