MMsINC Database Search


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MMsINC code: MMs00503398

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

Oc1ccc2c(cccc2)c1CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C21H22N2O/c24-21-11-10-17-6-4-5-9-19(17)20(21)16-22-12-14-23(15-13-22)18-7-2-1-3-8-18/h1-11,24H,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.617 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.64285	SlogP: 4.134	Reactive groups: 0

Topological Properties
Globularity: 0.105204	Sterimol/B1: 2.78911	Sterimol/B2: 4.22821	Sterimol/B3: 4.96071
Sterimol/B4: 5.99518	Sterimol/L: 15.5722

Surface and Volume Properties
Accessible surface: 569.876	Positive charged surface: 359.947	Negative charged surface: 202.444	Volume: 322.125
Hydrophobic surface: 510.597	Hydrophilic surface: 59.279

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

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Ions/Tautomers related molecules

MMs00503399
CHEMBLOCK-ZINC00243656