MMsINC Database Search


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MMsINC code: MMs03251681

Type: Neutral
Formula: C₁₃H₁₈N+

SMILES:

[n+]1(cc(cc(c1)C)C)C=1CCCCC=1

InChI:

InChI=1/C13H18N/c1-11-8-12(2)10-14(9-11)13-6-4-3-5-7-13/h6,8-10H,3-5,7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5101 kcal/mol

Physical Properties
Molecular Weight: 188.294 g/mol	logS: -1.51834	SlogP: 3.00584	Reactive groups: 0

Topological Properties
Globularity: 0.111625	Sterimol/B1: 2.1579	Sterimol/B2: 3.34075	Sterimol/B3: 3.83966
Sterimol/B4: 7.15262	Sterimol/L: 12.0068

Surface and Volume Properties
Accessible surface: 430.172	Positive charged surface: 320.604	Negative charged surface: 109.568	Volume: 213.875
Hydrophobic surface: 402.985	Hydrophilic surface: 27.187

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.