MMsINC Database Search


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MMsINC code: MMs02491423

Type: Neutral
Formula: C₁₄H₁₅N₂O+

SMILES:

O\N=C/c1[n+](Cc2ccccc2)c(ccc1)C

InChI:

InChI=1/C14H14N2O/c1-12-6-5-9-14(10-15-17)16(12)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)=133.258 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -2.0519	SlogP: 2.40532	Reactive groups: 0

Topological Properties
Globularity: 0.164194	Sterimol/B1: 2.47258	Sterimol/B2: 3.1939	Sterimol/B3: 3.53019
Sterimol/B4: 7.31231	Sterimol/L: 11.189

Surface and Volume Properties
Accessible surface: 432.811	Positive charged surface: 255.355	Negative charged surface: 177.456	Volume: 230
Hydrophobic surface: 332.996	Hydrophilic surface: 99.815

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.