MMsINC Database Search


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MMsINC code: MMs02236258

Type: Neutral
Formula: C₁₇H₁₅N₂+

SMILES:

[n+]1(c2c(c3c(cccc3)c1)cccc2)CCCC#N

InChI:

InChI=1/C17H15N2/c18-11-5-6-12-19-13-14-7-1-2-8-15(14)16-9-3-4-10-17(16)19/h1-4,7-10,13H,5-6,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9373 kcal/mol

Physical Properties
Molecular Weight: 247.321 g/mol	logS: -4.18198	SlogP: 3.85068	Reactive groups: 0

Topological Properties
Globularity: 0.0611592	Sterimol/B1: 2.66316	Sterimol/B2: 3.12907	Sterimol/B3: 4.06593
Sterimol/B4: 8.17915	Sterimol/L: 14.3992

Surface and Volume Properties
Accessible surface: 487.912	Positive charged surface: 281.701	Negative charged surface: 189.604	Volume: 257.875
Hydrophobic surface: 381.751	Hydrophilic surface: 106.161

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.