MMsINC Database Search


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MMsINC code: MMs00260518

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

OC(CN1CCCCC1)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C20H24N2O/c23-16(14-21-12-6-1-7-13-21)15-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-5,8-11,16,23H,1,6-7,12-15H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2582 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.86497	SlogP: 3.9077	Reactive groups: 0

Topological Properties
Globularity: 0.0797701	Sterimol/B1: 2.70156	Sterimol/B2: 3.51958	Sterimol/B3: 3.88984
Sterimol/B4: 9.1386	Sterimol/L: 14.8905

Surface and Volume Properties
Accessible surface: 568.231	Positive charged surface: 378.819	Negative charged surface: 177.786	Volume: 322.75
Hydrophobic surface: 540.357	Hydrophilic surface: 27.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00260519
ASINEX-ZINC02013849