MMsINC Database Search


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MMsINC code: MMs01779825

Type: Ionized
Formula: C₁₄H₂₀N₃O+

SMILES:

O=C(NCCC[NH+](C)C)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C14H19N3O/c1-17(2)10-4-8-16-14(18)12-6-3-5-11-7-9-15-13(11)12/h3,5-7,9,15H,4,8,10H2,1-2H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0931 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -1.89618	SlogP: 0.4323	Reactive groups: 0

Topological Properties
Globularity: 0.0600397	Sterimol/B1: 2.29585	Sterimol/B2: 3.57648	Sterimol/B3: 4.89384
Sterimol/B4: 5.84668	Sterimol/L: 16.0305

Surface and Volume Properties
Accessible surface: 510.666	Positive charged surface: 379.044	Negative charged surface: 126.37	Volume: 260.75
Hydrophobic surface: 370.625	Hydrophilic surface: 140.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01779824
IBS-ZINC01886979