MMsINC Database Search


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MMsINC code: MMs02237009

Type: Neutral
Formula: C₁₉H₂₇IN+

SMILES:

ICCCCCCCCCC[n+]1cc2c(cccc2)cc1

InChI:

InChI=1/C19H27IN/c20-14-9-5-3-1-2-4-6-10-15-21-16-13-18-11-7-8-12-19(18)17-21/h7-8,11-13,16-17H,1-6,9-10,14-15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4843 kcal/mol

Physical Properties
Molecular Weight: 396.336 g/mol	logS: -6.55047	SlogP: 5.9495	Reactive groups: 1

Topological Properties
Globularity: 0.0329409	Sterimol/B1: 2.42983	Sterimol/B2: 3.34754	Sterimol/B3: 4.52012
Sterimol/B4: 5.11223	Sterimol/L: 23.3691

Surface and Volume Properties
Accessible surface: 665.988	Positive charged surface: 434.504	Negative charged surface: 220.413	Volume: 346.5
Hydrophobic surface: 634.547	Hydrophilic surface: 31.441

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.