MMsINC Database Search


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MMsINC code: MMs03005824

Type: Neutral
Formula: C₁₃H₁₄N+

SMILES:

[n+]1(ccc(cc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C13H14N/c1-11-3-5-12(6-4-11)13-7-9-14(2)10-8-13/h3-10H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7033 kcal/mol

Physical Properties
Molecular Weight: 184.262 g/mol	logS: -2.89666	SlogP: 2.84572	Reactive groups: 0

Topological Properties
Globularity: 0.00942645	Sterimol/B1: 2.10245	Sterimol/B2: 2.51218	Sterimol/B3: 3.63255
Sterimol/B4: 3.63282	Sterimol/L: 13.8991

Surface and Volume Properties
Accessible surface: 420.456	Positive charged surface: 283.074	Negative charged surface: 126.48	Volume: 204.875
Hydrophobic surface: 359.36	Hydrophilic surface: 61.096

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.