MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03062354

Type: Ionized
Formula: C₁₁H₁₆N+

SMILES:

[NH2+]1CCC(C)C1c1ccccc1

InChI:

InChI=1/C11H15N/c1-9-7-8-12-11(9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.801 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.85514	SlogP: 1.4264	Reactive groups: 0

Topological Properties
Globularity: 0.267318	Sterimol/B1: 2.12967	Sterimol/B2: 3.15972	Sterimol/B3: 4.23751
Sterimol/B4: 5.7393	Sterimol/L: 10.9007

Surface and Volume Properties
Accessible surface: 374.617	Positive charged surface: 276.579	Negative charged surface: 98.0381	Volume: 185.5
Hydrophobic surface: 311.377	Hydrophilic surface: 63.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03062353
PUBCHEM-ZINC03733550