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PUBCHEM-ZINC05284558

MMsINC code: MMs03232530

Type: Ionized
Formula: C₁₁H₁₈N+

SMILES:

[NH2+](Cc1ccccc1)CC(C)C

InChI:

InChI=1/C11H17N/c1-10(2)8-12-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5086 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.83174	SlogP: 1.6724	Reactive groups: 0

Topological Properties
Globularity: 0.0917497	Sterimol/B1: 2.23348	Sterimol/B2: 2.24124	Sterimol/B3: 4.26243
Sterimol/B4: 5.10318	Sterimol/L: 13.4462

Surface and Volume Properties
Accessible surface: 417.174	Positive charged surface: 293.488	Negative charged surface: 123.686	Volume: 195.75
Hydrophobic surface: 356.897	Hydrophilic surface: 60.277

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

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Parent related molecule:

MMs03232529
PUBCHEM-ZINC05284558