MMsINC Database Search


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MMsINC code: MMs00382025

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NC(C)C

InChI:

InChI=1/C15H22N2O2/c1-12(2)16-15(18)14-5-3-13(4-6-14)11-17-7-9-19-10-8-17/h3-6,12H,7-11H2,1-2H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7302 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.32397	SlogP: 0.5063	Reactive groups: 0

Topological Properties
Globularity: 0.0818097	Sterimol/B1: 2.83308	Sterimol/B2: 3.97238	Sterimol/B3: 4.5114
Sterimol/B4: 4.82728	Sterimol/L: 16.6349

Surface and Volume Properties
Accessible surface: 533.94	Positive charged surface: 404.614	Negative charged surface: 129.326	Volume: 279.5
Hydrophobic surface: 418.812	Hydrophilic surface: 115.128

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:

MMs00382024
ASINEX-ZINC04851564