MMsINC Database Search


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MMsINC code: MMs00063865

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

Oc1ccc2c(cccc2)c1CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H24N2O/c25-22-11-10-19-8-4-5-9-20(19)21(22)17-24-14-12-23(13-15-24)16-18-6-2-1-3-7-18/h1-11,25H,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.393 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.58689	SlogP: 4.396	Reactive groups: 0

Topological Properties
Globularity: 0.117981	Sterimol/B1: 3.4716	Sterimol/B2: 3.55698	Sterimol/B3: 3.95806
Sterimol/B4: 7.39369	Sterimol/L: 14.8306

Surface and Volume Properties
Accessible surface: 599.175	Positive charged surface: 395.844	Negative charged surface: 196.228	Volume: 341
Hydrophobic surface: 546.245	Hydrophilic surface: 52.93

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00063866
ASINEX-ZINC00045165