MMsINC Database Search


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MMsINC code: MMs02704830

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

[N+](Cc1ccccc1)(CC#N)(C)C

InChI:

InChI=1/C11H15N2/c1-13(2,9-8-12)10-11-6-4-3-5-7-11/h3-7H,9-10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.687 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -1.50332	SlogP: 2.05298	Reactive groups: 0

Topological Properties
Globularity: 0.155664	Sterimol/B1: 2.41974	Sterimol/B2: 2.54455	Sterimol/B3: 4.03238
Sterimol/B4: 4.8177	Sterimol/L: 12.4499

Surface and Volume Properties
Accessible surface: 383.459	Positive charged surface: 262.383	Negative charged surface: 121.076	Volume: 194
Hydrophobic surface: 272.504	Hydrophilic surface: 110.955

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.