MMsINC Database Search


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MMsINC code: MMs03073640

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

OC(=O)C1CCN(CC1)C(C)c1ccncc1

InChI:

InChI=1/C13H18N2O2/c1-10(11-2-6-14-7-3-11)15-8-4-12(5-9-15)13(16)17/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8344 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -0.6301	SlogP: 2.0347	Reactive groups: 0

Topological Properties
Globularity: 0.126442	Sterimol/B1: 2.26875	Sterimol/B2: 2.99097	Sterimol/B3: 3.88537
Sterimol/B4: 6.24328	Sterimol/L: 13.347

Surface and Volume Properties
Accessible surface: 451.277	Positive charged surface: 342.442	Negative charged surface: 108.836	Volume: 233.625
Hydrophobic surface: 324.328	Hydrophilic surface: 126.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.