MMsINC Database Search


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MMsINC code: MMs03465491

Type: Ionized
Formula: C₁₄H₂₀N+

SMILES:

[NH+](C)(C)C1C=C(CCC1)c1ccccc1

InChI:

InChI=1/C14H19N/c1-15(2)14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-5,7-8,11,14H,6,9-10H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.093 kcal/mol

Physical Properties
Molecular Weight: 202.321 g/mol	logS: -2.4951	SlogP: 1.767	Reactive groups: 0

Topological Properties
Globularity: 0.156723	Sterimol/B1: 2.13263	Sterimol/B2: 2.86511	Sterimol/B3: 4.12148
Sterimol/B4: 6.98146	Sterimol/L: 12.6595

Surface and Volume Properties
Accessible surface: 451.95	Positive charged surface: 347.733	Negative charged surface: 104.218	Volume: 233.75
Hydrophobic surface: 396.186	Hydrophilic surface: 55.764

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:

MMs03465490
PUBCHEM-ZINC05965194