MMsINC Database Search


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MMsINC code: MMs02376419

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

OC1c2c3c(n(c2C[NH+](C1)C)C)CCCC3=O

InChI:

InChI=1/C13H18N2O2/c1-14-6-9-13(11(17)7-14)12-8(15(9)2)4-3-5-10(12)16/h11,17H,3-7H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.771 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -0.36734	SlogP: 0.32687	Reactive groups: 0

Topological Properties
Globularity: 0.0575333	Sterimol/B1: 1.969	Sterimol/B2: 2.90387	Sterimol/B3: 2.90602
Sterimol/B4: 7.5944	Sterimol/L: 12.9773

Surface and Volume Properties
Accessible surface: 437.964	Positive charged surface: 362.284	Negative charged surface: 75.6799	Volume: 235.25
Hydrophobic surface: 325.756	Hydrophilic surface: 112.208

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

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:

MMs02376418
NCID-ZINC01871569