MMsINC Database Search


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MMsINC code: MMs00431673

Type: Neutral
Formula: C₁₇H₁₆NO+

SMILES:

O1CC(=Cc2c1cccc2)\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C17H16NO/c1-18-11-5-4-7-16(18)10-9-14-12-15-6-2-3-8-17(15)19-13-14/h2-12H,13H2,1H3/q+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2191 kcal/mol

Physical Properties
Molecular Weight: 250.321 g/mol	logS: -3.11119	SlogP: 3.3595	Reactive groups: 0

Topological Properties
Globularity: 0.0116775	Sterimol/B1: 1.99323	Sterimol/B2: 2.19978	Sterimol/B3: 2.87292
Sterimol/B4: 6.58914	Sterimol/L: 16.3102

Surface and Volume Properties
Accessible surface: 492.167	Positive charged surface: 316.177	Negative charged surface: 175.99	Volume: 259
Hydrophobic surface: 427.538	Hydrophilic surface: 64.629

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.