MMsINC Database Search


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MMsINC code: MMs02416052

Type: Neutral
Formula: C₁₅H₁₆N+

SMILES:

[n+]1(cc(cc(c1)C)C)\C=C/c1ccccc1

InChI:

InChI=1/C15H16N/c1-13-10-14(2)12-16(11-13)9-8-15-6-4-3-5-7-15/h3-12H,1-2H3/q+1/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9244 kcal/mol

Physical Properties
Molecular Weight: 210.3 g/mol	logS: -2.35777	SlogP: 3.21884	Reactive groups: 0

Topological Properties
Globularity: 0.187872	Sterimol/B1: 2.10421	Sterimol/B2: 2.28278	Sterimol/B3: 5.23182
Sterimol/B4: 7.16895	Sterimol/L: 12.6029

Surface and Volume Properties
Accessible surface: 434.814	Positive charged surface: 294.143	Negative charged surface: 140.67	Volume: 229.375
Hydrophobic surface: 403.339	Hydrophilic surface: 31.475

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.