MMsINC Database Search


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MMsINC code: MMs00738491

Type: Ionized
Formula: C₁₁H₁₇N₂O+

SMILES:

ON\C(=C\C[NH+](C)C)\c1ccccc1

InChI:

InChI=1/C11H16N2O/c1-13(2)9-8-11(12-14)10-6-4-3-5-7-10/h3-8,12,14H,9H2,1-2H3/p+1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3556 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.29806	SlogP: 0.1508	Reactive groups: 0

Topological Properties
Globularity: 0.280361	Sterimol/B1: 2.78778	Sterimol/B2: 4.19102	Sterimol/B3: 4.60316
Sterimol/B4: 5.84412	Sterimol/L: 10.3308

Surface and Volume Properties
Accessible surface: 425.912	Positive charged surface: 323.683	Negative charged surface: 102.229	Volume: 210.375
Hydrophobic surface: 292.415	Hydrophilic surface: 133.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00738490
CHEMBRIDGE-ZINC02899106