MMsINC Database Search


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MMsINC code: MMs00267387

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

OC(C)c1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C13H18N2O/c1-3-4-9-15-12-8-6-5-7-11(12)14-13(15)10(2)16/h5-8,10,16H,3-4,9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7878 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.67284	SlogP: 3.2516	Reactive groups: 0

Topological Properties
Globularity: 0.117205	Sterimol/B1: 2.23045	Sterimol/B2: 2.9746	Sterimol/B3: 3.94625
Sterimol/B4: 7.56726	Sterimol/L: 12.9529

Surface and Volume Properties
Accessible surface: 461.865	Positive charged surface: 302.639	Negative charged surface: 159.226	Volume: 233
Hydrophobic surface: 346.148	Hydrophilic surface: 115.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.