MMsINC Database Search


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MMsINC code: MMs01289949

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O\C(=N/C1CCCCC1)\NCc1ccccc1

InChI:

InChI=1/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.40072 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.76141	SlogP: 3.2893	Reactive groups: 0

Topological Properties
Globularity: 0.153623	Sterimol/B1: 2.3794	Sterimol/B2: 3.59757	Sterimol/B3: 3.78407
Sterimol/B4: 7.36139	Sterimol/L: 12.9394

Surface and Volume Properties
Accessible surface: 499.063	Positive charged surface: 348.867	Negative charged surface: 150.195	Volume: 245.75
Hydrophobic surface: 426.858	Hydrophilic surface: 72.205

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