MMsINC Database Search


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MMsINC code: MMs00281846

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NCC)N1c2c(cc(cc2)C)C(=CC1(C)C)C

InChI:

InChI=1/C16H22N2O/c1-6-17-15(19)18-14-8-7-11(2)9-13(14)12(3)10-16(18,4)5/h7-10H,6H2,1-5H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2645 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.73637	SlogP: 3.72642	Reactive groups: 0

Topological Properties
Globularity: 0.15142	Sterimol/B1: 3.27476	Sterimol/B2: 3.91056	Sterimol/B3: 4.55233
Sterimol/B4: 7.68383	Sterimol/L: 12.4069

Surface and Volume Properties
Accessible surface: 500.259	Positive charged surface: 340.102	Negative charged surface: 160.157	Volume: 273.75
Hydrophobic surface: 418.115	Hydrophilic surface: 82.144

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.