MMsINC Database Search


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MMsINC code: MMs01718702

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NC(CC)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C14H16N2O/c1-3-10(2)15-14(17)13-9-8-11-6-4-5-7-12(11)16-13/h4-10H,3H2,1-2H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6274 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -3.12866	SlogP: 2.7631	Reactive groups: 0

Topological Properties
Globularity: 0.0755144	Sterimol/B1: 2.23896	Sterimol/B2: 2.8165	Sterimol/B3: 5.23385
Sterimol/B4: 6.01461	Sterimol/L: 14.0965

Surface and Volume Properties
Accessible surface: 471.993	Positive charged surface: 290.673	Negative charged surface: 176.703	Volume: 236.25
Hydrophobic surface: 375.063	Hydrophilic surface: 96.93

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.