MMsINC Database Search


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MMsINC code: MMs02215573

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C)NCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2932 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -2.22932	SlogP: 2.13642	Reactive groups: 0

Topological Properties
Globularity: 0.022456	Sterimol/B1: 2.65328	Sterimol/B2: 2.70947	Sterimol/B3: 3.62395
Sterimol/B4: 4.00857	Sterimol/L: 14.3994

Surface and Volume Properties
Accessible surface: 417.744	Positive charged surface: 280.683	Negative charged surface: 137.061	Volume: 187.375
Hydrophobic surface: 327.776	Hydrophilic surface: 89.968

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.