MMsINC Database Search


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MMsINC code: MMs01576058

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C12H18N2O2/c1-14(2)9-8-13-12(15)10-4-6-11(16-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8371 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -1.45489	SlogP: -0.4305	Reactive groups: 0

Topological Properties
Globularity: 0.0425127	Sterimol/B1: 3.17359	Sterimol/B2: 3.19609	Sterimol/B3: 3.74017
Sterimol/B4: 4.60113	Sterimol/L: 16.5054

Surface and Volume Properties
Accessible surface: 484.181	Positive charged surface: 392.826	Negative charged surface: 91.3554	Volume: 236.625
Hydrophobic surface: 374.737	Hydrophilic surface: 109.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01576057
ENAMINE-ZINC05019770