MMsINC Database Search


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MMsINC code: MMs02199878

Type: Neutral
Formula: C₁₄H₁₅N₂O+

SMILES:

O=C(Nc1ccccc1)C[n+]1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3231 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -2.15326	SlogP: 2.18762	Reactive groups: 0

Topological Properties
Globularity: 0.0859173	Sterimol/B1: 2.62666	Sterimol/B2: 2.76167	Sterimol/B3: 4.71533
Sterimol/B4: 5.57535	Sterimol/L: 14.3844

Surface and Volume Properties
Accessible surface: 473.177	Positive charged surface: 311.438	Negative charged surface: 161.739	Volume: 234.25
Hydrophobic surface: 407.227	Hydrophilic surface: 65.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.