MMsINC Database Search


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

ASINEX-ZINC02510416

MMsINC code: MMs00274144

Type: Tautomer
Formula: C₁₁H₁₈N+

SMILES:

[NH2+](CCc1ccccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3397 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.69144	SlogP: 1.20247	Reactive groups: 0

Topological Properties
Globularity: 0.0606611	Sterimol/B1: 2.13508	Sterimol/B2: 3.63881	Sterimol/B3: 3.65381
Sterimol/B4: 3.85152	Sterimol/L: 14.9148

Surface and Volume Properties
Accessible surface: 430.792	Positive charged surface: 310.005	Negative charged surface: 120.787	Volume: 199.625
Hydrophobic surface: 373.172	Hydrophilic surface: 57.62

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:

MMs00274143
ASINEX-ZINC02510416