MMsINC Database Search


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MMsINC code: MMs00729528

Type: Ionized
Formula: C₁₅H₂₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C15H19N3O2/c19-15(16-5-6-18-7-9-20-10-8-18)14-11-12-3-1-2-4-13(12)17-14/h1-4,11,17H,5-10H2,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5933 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -2.13881	SlogP: -0.1872	Reactive groups: 0

Topological Properties
Globularity: 0.0457995	Sterimol/B1: 3.24732	Sterimol/B2: 3.38529	Sterimol/B3: 3.77079
Sterimol/B4: 4.52865	Sterimol/L: 17.3455

Surface and Volume Properties
Accessible surface: 534.332	Positive charged surface: 383.853	Negative charged surface: 144.567	Volume: 274.375
Hydrophobic surface: 426.277	Hydrophilic surface: 108.055

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

search links for this molecule:

Parent related molecule:

MMs00729527
CHEMBRIDGE-ZINC02866181