MMsINC Database Search


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MMsINC code: MMs02258637

Type: Ionized
Formula: C₁₈H₂₀N₃O₂+

SMILES:

O(C(=O)C=1C=Cn2cc(nc2C=1)-c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C18H19N3O2/c1-20(2)10-11-23-18(22)15-8-9-21-13-16(19-17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7023 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -3.30216	SlogP: 1.1055	Reactive groups: 0

Topological Properties
Globularity: 0.0595266	Sterimol/B1: 2.37922	Sterimol/B2: 3.78142	Sterimol/B3: 4.53755
Sterimol/B4: 5.53227	Sterimol/L: 18.3131

Surface and Volume Properties
Accessible surface: 597.507	Positive charged surface: 403.813	Negative charged surface: 193.694	Volume: 314.25
Hydrophobic surface: 484.089	Hydrophilic surface: 113.418

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02258636
NCID-ZINC01606771