MMsINC Database Search


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MMsINC code: MMs03348875

Type: Neutral
Formula: C₁₄H₂₁N₂+

SMILES:

[N+](C(C#N)c1ccccc1)(CC)(CC)CC

InChI:

InChI=1/C14H21N2/c1-4-16(5-2,6-3)14(12-15)13-10-8-7-9-11-13/h7-11,14H,4-6H2,1-3H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.498 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -2.48495	SlogP: 3.22328	Reactive groups: 0

Topological Properties
Globularity: 0.185655	Sterimol/B1: 2.45891	Sterimol/B2: 3.6965	Sterimol/B3: 4.07302
Sterimol/B4: 7.0853	Sterimol/L: 12.2774

Surface and Volume Properties
Accessible surface: 421.876	Positive charged surface: 261.96	Negative charged surface: 159.916	Volume: 239.375
Hydrophobic surface: 305.37	Hydrophilic surface: 116.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.