MMsINC Database Search


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MMsINC code: MMs00045884

Type: Neutral
Formula: C₁₄H₁₅N₂O+

SMILES:

O=C(N)c1ccc[n+](c1)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3741 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -2.4903	SlogP: 1.69612	Reactive groups: 0

Topological Properties
Globularity: 0.121584	Sterimol/B1: 2.39434	Sterimol/B2: 3.17753	Sterimol/B3: 5.12914
Sterimol/B4: 5.31164	Sterimol/L: 13.8696

Surface and Volume Properties
Accessible surface: 468.064	Positive charged surface: 295.578	Negative charged surface: 172.486	Volume: 231.25
Hydrophobic surface: 329.499	Hydrophilic surface: 138.565

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.