MMsINC Database Search


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MMsINC code: MMs00601408

Type: Neutral
Formula: C₁₈H₁₈NO+

SMILES:

O(C)c1cc2c([n+](ccc2C)Cc2ccccc2)cc1

InChI:

InChI=1/C18H18NO/c1-14-10-11-19(13-15-6-4-3-5-7-15)18-9-8-16(20-2)12-17(14)18/h3-12H,13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.852 kcal/mol

Physical Properties
Molecular Weight: 264.348 g/mol	logS: -4.13524	SlogP: 3.75902	Reactive groups: 0

Topological Properties
Globularity: 0.123487	Sterimol/B1: 2.50989	Sterimol/B2: 2.74556	Sterimol/B3: 4.61861
Sterimol/B4: 8.24349	Sterimol/L: 13.1833

Surface and Volume Properties
Accessible surface: 501.494	Positive charged surface: 331	Negative charged surface: 165.61	Volume: 276
Hydrophobic surface: 465.123	Hydrophilic surface: 36.371

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.