MMsINC Database Search


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MMsINC code: MMs03254650

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

OC(CCCC)(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H18N2O/c1-3-4-9-13(2,16)12-14-10-7-5-6-8-11(10)15-12/h5-8,16H,3-4,9H2,1-2H3,(H,14,15)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0829 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -3.29405	SlogP: 3.2721	Reactive groups: 0

Topological Properties
Globularity: 0.048465	Sterimol/B1: 3.39372	Sterimol/B2: 3.531	Sterimol/B3: 3.62854
Sterimol/B4: 4.85985	Sterimol/L: 15.3223

Surface and Volume Properties
Accessible surface: 461.845	Positive charged surface: 309.171	Negative charged surface: 152.674	Volume: 227.75
Hydrophobic surface: 351.413	Hydrophilic surface: 110.432

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.