MMsINC Database Search


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MMsINC code: MMs02442855

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=NN(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C11H16N2O/c1-11(2,3)13(12-14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0192 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.54036	SlogP: 3.2349	Reactive groups: 0

Topological Properties
Globularity: 0.185594	Sterimol/B1: 2.47399	Sterimol/B2: 3.68482	Sterimol/B3: 4.70412
Sterimol/B4: 5.05292	Sterimol/L: 11.2109

Surface and Volume Properties
Accessible surface: 390.284	Positive charged surface: 228.49	Negative charged surface: 161.794	Volume: 201.75
Hydrophobic surface: 335.253	Hydrophilic surface: 55.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.