MMsINC Database Search


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MMsINC code: MMs00996965

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C1NN(C(C1)(C)C)c1ccccc1

InChI:

InChI=1/C11H14N2O/c1-11(2)8-10(14)12-13(11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7213 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -2.04502	SlogP: 1.7065	Reactive groups: 0

Topological Properties
Globularity: 0.130676	Sterimol/B1: 2.36882	Sterimol/B2: 2.45547	Sterimol/B3: 4.88315
Sterimol/B4: 5.83532	Sterimol/L: 11.0719

Surface and Volume Properties
Accessible surface: 387.545	Positive charged surface: 222.546	Negative charged surface: 164.999	Volume: 194.25
Hydrophobic surface: 279.986	Hydrophilic surface: 107.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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.