MMsINC Database Search


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MMsINC code: MMs02704832

Type: Neutral
Formula: C₁₄H₁₄NO+

SMILES:

O=C(c1ccccc1)c1cc[n+](cc1)CC

InChI:

InChI=1/C14H14NO/c1-2-15-10-8-13(9-11-15)14(16)12-6-4-3-5-7-12/h3-11H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3 kcal/mol

Physical Properties
Molecular Weight: 212.272 g/mol	logS: -2.39638	SlogP: 2.4914	Reactive groups: 0

Topological Properties
Globularity: 0.0595668	Sterimol/B1: 2.21042	Sterimol/B2: 3.31052	Sterimol/B3: 3.9566
Sterimol/B4: 4.99947	Sterimol/L: 14.0719

Surface and Volume Properties
Accessible surface: 442.765	Positive charged surface: 288.423	Negative charged surface: 154.342	Volume: 222
Hydrophobic surface: 348.608	Hydrophilic surface: 94.157

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.