MMsINC Database Search


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MMsINC code: MMs00323430

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)NC1CC[NH2+]CC1

InChI:

InChI=1/C13H18N2O2/c1-17-12-4-2-3-10(9-12)13(16)15-11-5-7-14-8-6-11/h2-4,9,11,14H,5-8H2,1H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4104 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.87632	SlogP: 0.1508	Reactive groups: 0

Topological Properties
Globularity: 0.0603532	Sterimol/B1: 2.7138	Sterimol/B2: 3.43577	Sterimol/B3: 3.92008
Sterimol/B4: 5.19815	Sterimol/L: 15.7109

Surface and Volume Properties
Accessible surface: 485.722	Positive charged surface: 380.75	Negative charged surface: 104.972	Volume: 242.25
Hydrophobic surface: 380.876	Hydrophilic surface: 104.846

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:

MMs00323429
ASINEX-ZINC04298812