MMsINC Database Search


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MMsINC code: MMs02839669

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

O(CC[NH2+]C(CC)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C13H20N2O2/c1-3-11(2)14-9-10-17-13(16)15-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,15,16)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2653 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -2.26253	SlogP: 1.597	Reactive groups: 0

Topological Properties
Globularity: 0.0872561	Sterimol/B1: 2.22845	Sterimol/B2: 3.78813	Sterimol/B3: 4.60909
Sterimol/B4: 6.10463	Sterimol/L: 15.6694

Surface and Volume Properties
Accessible surface: 517.993	Positive charged surface: 361.686	Negative charged surface: 156.307	Volume: 252.25
Hydrophobic surface: 407.375	Hydrophilic surface: 110.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02839668
PUBCHEM-ZINC01996779