MMsINC Database Search


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MMsINC code: MMs02236992

Type: Neutral
Formula: C₁₇H₁₈N+

SMILES:

[n+]12c(c3c(cc(cc3)C(C)(C)C)cc1)cccc2

InChI:

InChI=1/C17H18N/c1-17(2,3)14-7-8-15-13(12-14)9-11-18-10-5-4-6-16(15)18/h4-12H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7576 kcal/mol

Physical Properties
Molecular Weight: 236.338 g/mol	logS: -5.32752	SlogP: 3.876	Reactive groups: 0

Topological Properties
Globularity: 0.0485539	Sterimol/B1: 2.51211	Sterimol/B2: 3.62411	Sterimol/B3: 3.6242
Sterimol/B4: 6.06552	Sterimol/L: 14.1682

Surface and Volume Properties
Accessible surface: 469.251	Positive charged surface: 299.2	Negative charged surface: 158.377	Volume: 254.125
Hydrophobic surface: 373.854	Hydrophilic surface: 95.397

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.