MMsINC Database Search


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MMsINC code: MMs02340289

Type: Neutral
Formula: C₁₃H₁₃N₂+

SMILES:

[n+]1(c2c(c3cc([nH]c3cc2)C)ccc1)C

InChI:

InChI=1/C13H12N2/c1-9-8-11-10-4-3-7-15(2)13(10)6-5-12(11)14-9/h3-8H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6012 kcal/mol

Physical Properties
Molecular Weight: 197.261 g/mol	logS: -2.44633	SlogP: 2.81322	Reactive groups: 0

Topological Properties
Globularity: 0.0125356	Sterimol/B1: 2.51203	Sterimol/B2: 2.51444	Sterimol/B3: 4.52609
Sterimol/B4: 4.91701	Sterimol/L: 12.8182

Surface and Volume Properties
Accessible surface: 407.718	Positive charged surface: 271.182	Negative charged surface: 125.437	Volume: 203.75
Hydrophobic surface: 334.601	Hydrophilic surface: 73.117

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.