MMsINC Database Search


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MMsINC code: MMs02634003

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1ccc(N)cc1)CCC

InChI:

InChI=1/C10H14N2O/c1-2-3-10(13)12-9-6-4-8(11)5-7-9/h4-7H,2-3,11H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6751 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -2.0322	SlogP: 2.0074	Reactive groups: 0

Topological Properties
Globularity: 0.0242006	Sterimol/B1: 2.62369	Sterimol/B2: 2.90616	Sterimol/B3: 3.54031
Sterimol/B4: 4.15616	Sterimol/L: 14.2302

Surface and Volume Properties
Accessible surface: 399.402	Positive charged surface: 279.652	Negative charged surface: 119.751	Volume: 185.875
Hydrophobic surface: 273.65	Hydrophilic surface: 125.752

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.