MMsINC Database Search


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MMsINC code: MMs00998991

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(n1CCCCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9099 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.94314	SlogP: 5.09227	Reactive groups: 0

Topological Properties
Globularity: 0.090177	Sterimol/B1: 2.32296	Sterimol/B2: 3.17791	Sterimol/B3: 4.22398
Sterimol/B4: 10.9584	Sterimol/L: 16.4843

Surface and Volume Properties
Accessible surface: 601.191	Positive charged surface: 414.48	Negative charged surface: 186.711	Volume: 328.625
Hydrophobic surface: 547.076	Hydrophilic surface: 54.115

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.