MMsINC Database Search


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

MMsINC code: MMs01857360

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

O=C1Nc2c(C=C1C[NH2+]CCCC)cccc2

InChI:

InChI=1/C14H18N2O/c1-2-3-8-15-10-12-9-11-6-4-5-7-13(11)16-14(12)17/h4-7,9,15H,2-3,8,10H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.11206 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -3.01153	SlogP: 1.3856	Reactive groups: 0

Topological Properties
Globularity: 0.0281877	Sterimol/B1: 2.57445	Sterimol/B2: 3.33322	Sterimol/B3: 3.84179
Sterimol/B4: 4.55688	Sterimol/L: 17.0717

Surface and Volume Properties
Accessible surface: 490.088	Positive charged surface: 347.831	Negative charged surface: 142.257	Volume: 245.5
Hydrophobic surface: 386.078	Hydrophilic surface: 104.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01857359
IBS-ZINC02417713