MMsINC Database Search


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MMsINC code: MMs03253272

Type: Ionized
Formula: C₁₄H₂₀N+

SMILES:

[NH+]1(CCCCC1C=C)Cc1ccccc1

InChI:

InChI=1/C14H19N/c1-2-14-10-6-7-11-15(14)12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7226 kcal/mol

Physical Properties
Molecular Weight: 202.321 g/mol	logS: -2.48232	SlogP: 2.0764	Reactive groups: 0

Topological Properties
Globularity: 0.164582	Sterimol/B1: 2.47599	Sterimol/B2: 3.25748	Sterimol/B3: 4.29233
Sterimol/B4: 7.81602	Sterimol/L: 12.524

Surface and Volume Properties
Accessible surface: 449.013	Positive charged surface: 313.861	Negative charged surface: 135.152	Volume: 233.75
Hydrophobic surface: 403.492	Hydrophilic surface: 45.521

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

search links for this molecule:

Parent related molecule:

MMs03253271
PUBCHEM-ZINC05382881