MMsINC Database Search


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MMsINC code: MMs01210425

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(NC1CC1)c1n(CC)c(C)c(CC)c1C

InChI:

InChI=1/C14H22N2O/c1-5-12-9(3)13(16(6-2)10(12)4)14(17)15-11-7-8-11/h11H,5-8H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7005 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.0503	SlogP: 2.84581	Reactive groups: 0

Topological Properties
Globularity: 0.12573	Sterimol/B1: 2.28736	Sterimol/B2: 2.76547	Sterimol/B3: 4.86982
Sterimol/B4: 7.48506	Sterimol/L: 13.2822

Surface and Volume Properties
Accessible surface: 498.485	Positive charged surface: 338.62	Negative charged surface: 159.866	Volume: 259.75
Hydrophobic surface: 371.913	Hydrophilic surface: 126.572

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.