MMsINC Database Search


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MMsINC code: MMs03004406

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(NN\C(=C/C(C)C)\c1ccccc1)CCCc1ccccc1

InChI:

InChI=1/C21H26N2O/c1-17(2)16-20(19-13-7-4-8-14-19)22-23-21(24)15-9-12-18-10-5-3-6-11-18/h3-8,10-11,13-14,16-17,22H,9,12,15H2,1-2H3,(H,23,24)/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7859 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -5.06398	SlogP: 4.32717	Reactive groups: 0

Topological Properties
Globularity: 0.0538243	Sterimol/B1: 2.51541	Sterimol/B2: 2.67654	Sterimol/B3: 4.90271
Sterimol/B4: 9.63707	Sterimol/L: 17.3554

Surface and Volume Properties
Accessible surface: 651.776	Positive charged surface: 406.154	Negative charged surface: 245.622	Volume: 345.625
Hydrophobic surface: 560.84	Hydrophilic surface: 90.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.