MMsINC Database Search


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MMsINC code: MMs01247926

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O(Cc1nc2c(n1CCCCCC)cccc2)c1ccccc1

InChI:

InChI=1/C20H24N2O/c1-2-3-4-10-15-22-19-14-9-8-13-18(19)21-20(22)16-23-17-11-6-5-7-12-17/h5-9,11-14H,2-4,10,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5814 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -5.42333	SlogP: 5.7284	Reactive groups: 0

Topological Properties
Globularity: 0.108681	Sterimol/B1: 2.23273	Sterimol/B2: 3.13382	Sterimol/B3: 4.082
Sterimol/B4: 10.9049	Sterimol/L: 15.1854

Surface and Volume Properties
Accessible surface: 614.792	Positive charged surface: 396.912	Negative charged surface: 217.88	Volume: 328.25
Hydrophobic surface: 556.298	Hydrophilic surface: 58.494

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.