MMsINC Database Search


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MMsINC code: MMs02430572

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

Oc1ccccc1\C=N/N=C/C(=C/c1ccccc1)/CCCCCC

InChI:

InChI=1/C22H26N2O/c1-2-3-4-6-13-20(16-19-11-7-5-8-12-19)17-23-24-18-21-14-9-10-15-22(21)25/h5,7-12,14-18,25H,2-4,6,13H2,1H3/b20-16-,23-17+,24-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.56 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -6.22982	SlogP: 5.8509	Reactive groups: 0

Topological Properties
Globularity: 0.0543171	Sterimol/B1: 2.35508	Sterimol/B2: 2.42643	Sterimol/B3: 4.43661
Sterimol/B4: 10.9169	Sterimol/L: 16.6877

Surface and Volume Properties
Accessible surface: 633.656	Positive charged surface: 412.001	Negative charged surface: 221.655	Volume: 357.125
Hydrophobic surface: 516.984	Hydrophilic surface: 116.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.