MMsINC Database Search


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MMsINC code: MMs00603995

Type: Neutral
Formula: C₁₄H₁₉N₂+

SMILES:

[N+]1(CCCCC1)(Cc1ccccc1)CC#N

InChI:

InChI=1/C14H19N2/c15-9-12-16(10-5-2-6-11-16)13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,10-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9454 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -2.25747	SlogP: 2.97728	Reactive groups: 0

Topological Properties
Globularity: 0.306217	Sterimol/B1: 3.65129	Sterimol/B2: 3.77713	Sterimol/B3: 4.11244
Sterimol/B4: 5.88689	Sterimol/L: 10.8605

Surface and Volume Properties
Accessible surface: 426.154	Positive charged surface: 279.872	Negative charged surface: 146.282	Volume: 231.5
Hydrophobic surface: 347.099	Hydrophilic surface: 79.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.