MMsINC Database Search


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MMsINC code: MMs03414017

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

Oc1ccc(NC(=O)CC[NH+](CC)CC)cc1

InChI:

InChI=1/C13H20N2O2/c1-3-15(4-2)10-9-13(17)14-11-5-7-12(16)8-6-11/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7646 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -1.63486	SlogP: 0.6455	Reactive groups: 0

Topological Properties
Globularity: 0.0528677	Sterimol/B1: 2.24884	Sterimol/B2: 2.32853	Sterimol/B3: 4.64355
Sterimol/B4: 6.25687	Sterimol/L: 15.9438

Surface and Volume Properties
Accessible surface: 508.482	Positive charged surface: 351.466	Negative charged surface: 157.017	Volume: 253
Hydrophobic surface: 356.91	Hydrophilic surface: 151.572

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03414016
PUBCHEM-ZINC05846611