MMsINC Database Search


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MMsINC code: MMs01225858

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1ccc(N)cc1)C(C)C

InChI:

InChI=1/C10H14N2O/c1-7(2)10(13)12-9-5-3-8(11)4-6-9/h3-7H,11H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0624 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.71875	SlogP: 1.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0549584	Sterimol/B1: 2.24244	Sterimol/B2: 3.14233	Sterimol/B3: 4.1879
Sterimol/B4: 4.34011	Sterimol/L: 13.1109

Surface and Volume Properties
Accessible surface: 396.026	Positive charged surface: 265.195	Negative charged surface: 130.831	Volume: 183.375
Hydrophobic surface: 263.316	Hydrophilic surface: 132.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.