MMsINC Database Search


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MMsINC code: MMs00600754

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[n+]1(ccn(Cc2cc(ccc2)C)c1C)C

InChI:

InChI=1/C13H17N2/c1-11-5-4-6-13(9-11)10-15-8-7-14(3)12(15)2/h4-9H,10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4762 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -1.98684	SlogP: 2.60334	Reactive groups: 0

Topological Properties
Globularity: 0.14198	Sterimol/B1: 2.81699	Sterimol/B2: 2.97131	Sterimol/B3: 4.61682
Sterimol/B4: 5.81763	Sterimol/L: 12.7867

Surface and Volume Properties
Accessible surface: 441.214	Positive charged surface: 340.121	Negative charged surface: 101.094	Volume: 222.625
Hydrophobic surface: 364.648	Hydrophilic surface: 76.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.