MMsINC Database Search


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MMsINC code: MMs02491424

Type: Neutral
Formula: C₁₄H₁₅N₂O+

SMILES:

O\N=C(\C)/c1[n+](cccc1)Cc1ccccc1

InChI:

InChI=1/C14H14N2O/c1-12(15-17)14-9-5-6-10-16(14)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2997 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -2.04467	SlogP: 2.487	Reactive groups: 0

Topological Properties
Globularity: 0.104498	Sterimol/B1: 3.49999	Sterimol/B2: 3.8786	Sterimol/B3: 4.42511
Sterimol/B4: 6.08581	Sterimol/L: 13.0637

Surface and Volume Properties
Accessible surface: 444.926	Positive charged surface: 279.624	Negative charged surface: 165.301	Volume: 231.75
Hydrophobic surface: 365.358	Hydrophilic surface: 79.568

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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Ions/Tautomers related molecules: no related molecules available.