MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02995095

Type: Neutral
Formula: C₁₇H₁₈N+

SMILES:

[n+]1(c2c(c3c(cccc3)c1)cccc2)C(C)(C)C

InChI:

InChI=1/C17H18N/c1-17(2,3)18-12-13-8-4-5-9-14(13)15-10-6-7-11-16(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)=143.218 kcal/mol

Physical Properties
Molecular Weight: 236.338 g/mol	logS: -4.70255	SlogP: 4.347	Reactive groups: 0

Topological Properties
Globularity: 0.0824725	Sterimol/B1: 2.25584	Sterimol/B2: 3.6028	Sterimol/B3: 3.6279
Sterimol/B4: 8.47264	Sterimol/L: 12.1764

Surface and Volume Properties
Accessible surface: 445.913	Positive charged surface: 256.524	Negative charged surface: 172.644	Volume: 252.125
Hydrophobic surface: 385.979	Hydrophilic surface: 59.934

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.