MMsINC Database Search


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MMsINC code: MMs01528938

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCC(C)C)c1ccccc1N

InChI:

InChI=1/C11H16N2O/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5431 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.98264	SlogP: 1.6546	Reactive groups: 0

Topological Properties
Globularity: 0.0353126	Sterimol/B1: 2.43401	Sterimol/B2: 3.23504	Sterimol/B3: 3.563
Sterimol/B4: 5.41231	Sterimol/L: 13.3666

Surface and Volume Properties
Accessible surface: 419.153	Positive charged surface: 277.902	Negative charged surface: 141.25	Volume: 200.875
Hydrophobic surface: 296.759	Hydrophilic surface: 122.394

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.