MMsINC Database Search


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MMsINC code: MMs00101167

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)N1CCCC1

InChI:

InChI=1/C17H24N2O/c1-13(2)14-8-7-9-15(12-14)17(3,4)18-16(20)19-10-5-6-11-19/h7-9,12H,1,5-6,10-11H2,2-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5915 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -3.90013	SlogP: 4.0717	Reactive groups: 0

Topological Properties
Globularity: 0.0923527	Sterimol/B1: 2.67434	Sterimol/B2: 3.0354	Sterimol/B3: 4.45631
Sterimol/B4: 7.60271	Sterimol/L: 14.135

Surface and Volume Properties
Accessible surface: 545.549	Positive charged surface: 375.409	Negative charged surface: 170.14	Volume: 295.75
Hydrophobic surface: 460.685	Hydrophilic surface: 84.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.