MMsINC Database Search


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MMsINC code: MMs02486878

Type: Neutral
Formula: C₁₈H₁₆NO+

SMILES:

o1c2c([n+](C)c1\C=C/C=C\c1ccccc1)cccc2

InChI:

InChI=1/C18H16NO/c1-19-16-12-6-7-13-17(16)20-18(19)14-8-5-11-15-9-3-2-4-10-15/h2-14H,1H3/q+1/b11-5-,14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.426 kcal/mol

Physical Properties
Molecular Weight: 262.332 g/mol	logS: -5.09633	SlogP: 4.3431	Reactive groups: 0

Topological Properties
Globularity: 0.0181675	Sterimol/B1: 2.03466	Sterimol/B2: 2.549	Sterimol/B3: 3.19492
Sterimol/B4: 7.21357	Sterimol/L: 16.5624

Surface and Volume Properties
Accessible surface: 514.902	Positive charged surface: 312.115	Negative charged surface: 202.787	Volume: 271.625
Hydrophobic surface: 477.214	Hydrophilic surface: 37.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.