MMsINC Database Search


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MMsINC code: MMs01714735

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

OCC([NH2+]CC(=O)Nc1ccccc1C)CC

InChI:

InChI=1/C13H20N2O2/c1-3-11(9-16)14-8-13(17)15-12-7-5-4-6-10(12)2/h4-7,11,14,16H,3,8-9H2,1-2H3,(H,15,17)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9966 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -1.81643	SlogP: 0.26782	Reactive groups: 0

Topological Properties
Globularity: 0.0740684	Sterimol/B1: 2.46131	Sterimol/B2: 2.82682	Sterimol/B3: 5.40843
Sterimol/B4: 5.7293	Sterimol/L: 14.9556

Surface and Volume Properties
Accessible surface: 501.483	Positive charged surface: 354.377	Negative charged surface: 147.107	Volume: 252.75
Hydrophobic surface: 393.104	Hydrophilic surface: 108.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01714734
ENAMINE-ZINC06940131