MMsINC Database Search


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MMsINC code: MMs02688571

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1nccc(c1)C)C(CC)C

InChI:

InChI=1/C11H16N2O/c1-4-9(3)11(14)13-10-7-8(2)5-6-12-10/h5-7,9H,4H2,1-3H3,(H,12,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.819 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.04013	SlogP: 2.37462	Reactive groups: 0

Topological Properties
Globularity: 0.034461	Sterimol/B1: 2.49789	Sterimol/B2: 3.55017	Sterimol/B3: 3.81311
Sterimol/B4: 4.30749	Sterimol/L: 14.3606

Surface and Volume Properties
Accessible surface: 430.849	Positive charged surface: 303.692	Negative charged surface: 127.157	Volume: 206.25
Hydrophobic surface: 338.178	Hydrophilic surface: 92.671

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.