MMsINC Database Search


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MMsINC code: MMs02252315

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[N+]1(CCCCC1)(Cc1ccccc1)C

InChI:

InChI=1/C13H20N/c1-14(10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9471 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -1.8801	SlogP: 3.0835	Reactive groups: 0

Topological Properties
Globularity: 0.169914	Sterimol/B1: 2.4724	Sterimol/B2: 2.55427	Sterimol/B3: 4.59529
Sterimol/B4: 5.05109	Sterimol/L: 12.0923

Surface and Volume Properties
Accessible surface: 402.503	Positive charged surface: 300.794	Negative charged surface: 101.709	Volume: 212.5
Hydrophobic surface: 377.801	Hydrophilic surface: 24.702

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.