MMsINC Database Search


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MMsINC code: MMs02891794

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C12H18N2O2/c1-10(15)13-11-4-6-12(7-5-11)16-9-8-14(2)3/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)=39.8715 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -1.51821	SlogP: 0.1683	Reactive groups: 0

Topological Properties
Globularity: 0.0485301	Sterimol/B1: 3.30043	Sterimol/B2: 3.39527	Sterimol/B3: 3.52955
Sterimol/B4: 4.17996	Sterimol/L: 16.0703

Surface and Volume Properties
Accessible surface: 482.212	Positive charged surface: 367.487	Negative charged surface: 114.725	Volume: 237.125
Hydrophobic surface: 375.242	Hydrophilic surface: 106.97

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:

MMs02891793
PUBCHEM-ZINC02518823