MMsINC Database Search


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MMsINC code: MMs02325207

Type: Neutral
Formula: C₁₄H₂₄N+

SMILES:

[NH+](CC1(C)C(=C)C(=CC(C)=C1C)C)(C)C

InChI:

InChI=1/C14H23N/c1-10-8-11(2)13(4)14(5,12(10)3)9-15(6)7/h8H,3,9H2,1-2,4-7H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4619 kcal/mol

Physical Properties
Molecular Weight: 206.353 g/mol	logS: -2.39324	SlogP: 1.9897	Reactive groups: 0

Topological Properties
Globularity: 0.639967	Sterimol/B1: 2.24985	Sterimol/B2: 3.49596	Sterimol/B3: 5.36196
Sterimol/B4: 7.41618	Sterimol/L: 9.62555

Surface and Volume Properties
Accessible surface: 439.624	Positive charged surface: 340.27	Negative charged surface: 99.3539	Volume: 249.25
Hydrophobic surface: 362.248	Hydrophilic surface: 77.376

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:

Ions/Tautomers related molecules

MMs02325208
NCID-ZINC01693773