MMsINC Database Search


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MMsINC code: MMs02215843

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C1N(NC(C1)(C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7112 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.86345	SlogP: 1.7065	Reactive groups: 0

Topological Properties
Globularity: 0.114161	Sterimol/B1: 2.38226	Sterimol/B2: 2.76436	Sterimol/B3: 4.59485
Sterimol/B4: 5.02859	Sterimol/L: 12.4435

Surface and Volume Properties
Accessible surface: 399.263	Positive charged surface: 238.823	Negative charged surface: 160.44	Volume: 196
Hydrophobic surface: 313.675	Hydrophilic surface: 85.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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.