MMsINC Database Search


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MMsINC code: MMs00419391

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C21H24N2O2/c24-21(23-11-13-25-14-12-23)19-7-5-17(6-8-19)15-22-10-9-18-3-1-2-4-20(18)16-22/h1-8H,9-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.643 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.53972	SlogP: 3.25007	Reactive groups: 0

Topological Properties
Globularity: 0.104299	Sterimol/B1: 2.43714	Sterimol/B2: 3.81159	Sterimol/B3: 4.12913
Sterimol/B4: 7.70143	Sterimol/L: 15.6667

Surface and Volume Properties
Accessible surface: 603.464	Positive charged surface: 431.597	Negative charged surface: 171.867	Volume: 338.875
Hydrophobic surface: 549.16	Hydrophilic surface: 54.304

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

MMs00419392
ASINEX-ZINC04974044