MMsINC Database Search


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MMsINC code: MMs00427056

Type: Ionized
Formula: C₁₁H₁₇N₂O+

SMILES:

O\N=C(\CC[NH+](C)C)/c1ccccc1

InChI:

InChI=1/C11H16N2O/c1-13(2)9-8-11(12-14)10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3/p+1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6903 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.26043	SlogP: 0.3995	Reactive groups: 0

Topological Properties
Globularity: 0.0643179	Sterimol/B1: 2.3063	Sterimol/B2: 3.92503	Sterimol/B3: 4.63819
Sterimol/B4: 4.78529	Sterimol/L: 12.8693

Surface and Volume Properties
Accessible surface: 434.338	Positive charged surface: 318.659	Negative charged surface: 115.68	Volume: 210.5
Hydrophobic surface: 315.572	Hydrophilic surface: 118.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00427055
ASINEX-ZINC04996995