MMsINC Database Search


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MMsINC code: MMs02841269

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

O(C(=O)NC)c1ccc(cc1)CCC[NH+](C)C

InChI:

InChI=1/C13H20N2O2/c1-14-13(16)17-12-8-6-11(7-9-12)5-4-10-15(2)3/h6-9H,4-5,10H2,1-3H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4211 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -1.68256	SlogP: 0.48187	Reactive groups: 0

Topological Properties
Globularity: 0.038683	Sterimol/B1: 2.98692	Sterimol/B2: 3.39598	Sterimol/B3: 3.47697
Sterimol/B4: 3.72362	Sterimol/L: 18.1076

Surface and Volume Properties
Accessible surface: 529.698	Positive charged surface: 427.834	Negative charged surface: 101.865	Volume: 254.375
Hydrophobic surface: 401.733	Hydrophilic surface: 127.965

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:

MMs02841268
PUBCHEM-ZINC01998789