MMsINC Database Search


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MMsINC code: MMs02327904

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O=CNCC1(CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C13H18N2O/c16-11-15-10-13(6-8-14-9-7-13)12-4-2-1-3-5-12/h1-5,11,14H,6-10H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0219 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.53281	SlogP: 0.0276	Reactive groups: 0

Topological Properties
Globularity: 0.269779	Sterimol/B1: 3.33643	Sterimol/B2: 3.63865	Sterimol/B3: 4.17535
Sterimol/B4: 6.12016	Sterimol/L: 11.9177

Surface and Volume Properties
Accessible surface: 428.281	Positive charged surface: 328.359	Negative charged surface: 99.9211	Volume: 233.5
Hydrophobic surface: 309.896	Hydrophilic surface: 118.385

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:

MMs02327903
NCID-ZINC01697299