MMsINC Database Search


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MMsINC code: MMs02265608

Type: Neutral
Formula: C₁₆H₁₈N+

SMILES:

[n+]1(cc2CCCCc2cc1)Cc1ccccc1

InChI:

InChI=1/C16H18N/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17/h1-3,6-7,10-11,13H,4-5,8-9,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6346 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -3.32705	SlogP: 3.16754	Reactive groups: 0

Topological Properties
Globularity: 0.117041	Sterimol/B1: 2.23464	Sterimol/B2: 3.48329	Sterimol/B3: 5.14506
Sterimol/B4: 5.23064	Sterimol/L: 13.4997

Surface and Volume Properties
Accessible surface: 466.457	Positive charged surface: 325.649	Negative charged surface: 140.808	Volume: 243.875
Hydrophobic surface: 436.36	Hydrophilic surface: 30.097

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.