MMsINC Database Search


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MMsINC code: MMs02670667

Type: Neutral
Formula: C₁₄H₁₅N₂O₂+

SMILES:

O(Cc1[n+](cccc1)C)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C14H14N2O2/c1-16-9-3-2-4-12(16)10-18-13-7-5-11(6-8-13)14(15)17/h2-9H,10H2,1H3,(H-,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6403 kcal/mol

Physical Properties
Molecular Weight: 243.286 g/mol	logS: -2.21968	SlogP: 1.8146	Reactive groups: 0

Topological Properties
Globularity: 0.00675075	Sterimol/B1: 2.07621	Sterimol/B2: 2.37628	Sterimol/B3: 2.51325
Sterimol/B4: 6.56395	Sterimol/L: 15.7635

Surface and Volume Properties
Accessible surface: 472.904	Positive charged surface: 314.515	Negative charged surface: 158.388	Volume: 239.25
Hydrophobic surface: 318.554	Hydrophilic surface: 154.35

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.