MMsINC Database Search


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MMsINC code: MMs02316562

Type: Neutral
Formula: C₁₄H₁₄NO+

SMILES:

O=C(C)c1ccc[n+](c1)Cc1ccccc1

InChI:

InChI=1/C14H14NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.042 kcal/mol

Physical Properties
Molecular Weight: 212.272 g/mol	logS: -2.07653	SlogP: 2.4914	Reactive groups: 0

Topological Properties
Globularity: 0.115903	Sterimol/B1: 2.65484	Sterimol/B2: 3.34433	Sterimol/B3: 4.47701
Sterimol/B4: 5.60187	Sterimol/L: 12.8537

Surface and Volume Properties
Accessible surface: 438.509	Positive charged surface: 268.706	Negative charged surface: 169.803	Volume: 225.625
Hydrophobic surface: 367.096	Hydrophilic surface: 71.413

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.