MMsINC Database Search


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MMsINC code: MMs02233461

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[N+](Cc1ccc(cc1)Cc1ccccc1)(C)(C)C

InChI:

InChI=1/C17H22N/c1-18(2,3)14-17-11-9-16(10-12-17)13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4355 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -3.24233	SlogP: 3.74997	Reactive groups: 0

Topological Properties
Globularity: 0.0862282	Sterimol/B1: 2.42122	Sterimol/B2: 3.08962	Sterimol/B3: 4.05611
Sterimol/B4: 4.81678	Sterimol/L: 15.2313

Surface and Volume Properties
Accessible surface: 499.307	Positive charged surface: 369.983	Negative charged surface: 129.323	Volume: 273.5
Hydrophobic surface: 441.506	Hydrophilic surface: 57.801

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.