MMsINC Database Search


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MMsINC code: MMs02300392

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[N+](C(Cc1ccccc1)c1ccccc1)(C)(C)C

InChI:

InChI=1/C17H22N/c1-18(2,3)17(16-12-8-5-9-13-16)14-15-10-6-4-7-11-15/h4-13,17H,14H2,1-3H3/q+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.25 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -2.95532	SlogP: 3.77207	Reactive groups: 0

Topological Properties
Globularity: 0.20194	Sterimol/B1: 2.38457	Sterimol/B2: 3.56979	Sterimol/B3: 3.92625
Sterimol/B4: 6.02209	Sterimol/L: 14.216

Surface and Volume Properties
Accessible surface: 464.783	Positive charged surface: 318.13	Negative charged surface: 146.654	Volume: 266.375
Hydrophobic surface: 423.519	Hydrophilic surface: 41.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.