MMsINC Database Search


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MMsINC code: MMs00777819

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O(C)c1cc(ccc1)CN1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-24-21-11-5-9-20(17-21)18-23-15-13-22(14-16-23)12-6-10-19-7-3-2-4-8-19/h2-11,17H,12-16,18H2,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.03 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -3.62716	SlogP: 3.7926	Reactive groups: 0

Topological Properties
Globularity: 0.0399251	Sterimol/B1: 2.49916	Sterimol/B2: 3.54783	Sterimol/B3: 3.59558
Sterimol/B4: 9.04652	Sterimol/L: 17.9787

Surface and Volume Properties
Accessible surface: 636.537	Positive charged surface: 451.414	Negative charged surface: 185.123	Volume: 345
Hydrophobic surface: 601.601	Hydrophilic surface: 34.936

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00777820
CHEMBRIDGE-ZINC04700370