MMsINC Database Search


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MMsINC code: MMs03138912

Type: Ionized
Formula: C₁₄H₂₂N+

SMILES:

[NH+](Cc1ccc(cc1)C)(CC(C)=C)CC

InChI:

InChI=1/C14H21N/c1-5-15(10-12(2)3)11-14-8-6-13(4)7-9-14/h6-9H,2,5,10-11H2,1,3-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7766 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.54625	SlogP: 2.24232	Reactive groups: 0

Topological Properties
Globularity: 0.172016	Sterimol/B1: 2.25585	Sterimol/B2: 2.54751	Sterimol/B3: 4.97382
Sterimol/B4: 7.08298	Sterimol/L: 12.7116

Surface and Volume Properties
Accessible surface: 467.57	Positive charged surface: 316.248	Negative charged surface: 151.322	Volume: 245.875
Hydrophobic surface: 401.728	Hydrophilic surface: 65.842

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

search links for this molecule:

Parent related molecule:

MMs03138911
PUBCHEM-ZINC04591804