MMsINC Database Search


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MMsINC code: MMs02268807

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC[NH+](CC)CC

InChI:

InChI=1/C15H20N2O2/c1-3-17(4-2)9-10-19-15(18)13-11-16-14-8-6-5-7-12(13)14/h5-8,11,16H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0341 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.58443	SlogP: 1.2494	Reactive groups: 0

Topological Properties
Globularity: 0.122057	Sterimol/B1: 2.36129	Sterimol/B2: 3.77112	Sterimol/B3: 4.77185
Sterimol/B4: 6.14831	Sterimol/L: 14.6582

Surface and Volume Properties
Accessible surface: 512.519	Positive charged surface: 340.798	Negative charged surface: 166.408	Volume: 274.375
Hydrophobic surface: 379.696	Hydrophilic surface: 132.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02268806
NCID-ZINC01620729