MMsINC Database Search


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MMsINC code: MMs02678083

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)N1CCCCC1C

InChI:

InChI=1/C16H24N2O/c1-12(2)14-7-9-15(10-8-14)17-16(19)18-11-5-4-6-13(18)3/h7-10,12-13H,4-6,11H2,1-3H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.591 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -3.90792	SlogP: 4.2163	Reactive groups: 0

Topological Properties
Globularity: 0.0523069	Sterimol/B1: 2.32286	Sterimol/B2: 3.12338	Sterimol/B3: 3.78248
Sterimol/B4: 6.59101	Sterimol/L: 15.9029

Surface and Volume Properties
Accessible surface: 521.373	Positive charged surface: 381.173	Negative charged surface: 140.2	Volume: 276.875
Hydrophobic surface: 439.241	Hydrophilic surface: 82.132

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