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MMsINC code: MMs01465866

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O/c25-22(21-11-10-19-8-4-5-9-20(19)16-21)24-14-12-23(13-15-24)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.184 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.11753	SlogP: 4.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0465072	Sterimol/B1: 2.96996	Sterimol/B2: 4.19019	Sterimol/B3: 4.24831
Sterimol/B4: 5.09518	Sterimol/L: 18.6477

Surface and Volume Properties
Accessible surface: 599.843	Positive charged surface: 372.42	Negative charged surface: 218.039	Volume: 337.25
Hydrophobic surface: 560.326	Hydrophilic surface: 39.517

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01465867
ENAMINE-ZINC03480686